[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal

C43H54O6 — CID 142282053

IUPAC[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CO)CCc1ccc(-c2ccc(C3=CC4C=CC(CCCCC)=CC4C=C3)c(CC)c2)c(C)c1
InChIInChI=1S/C39H48O4.C4H6O2/c1-5-7-8-9-29-12-14-34-23-36(16-15-33(34)21-29)38-19-17-35(22-32(38)6-2)37-18-13-30(20-27(37)3)10-11-31(25-41)26-43-39(42)28(4)24-40;1-4(2-5)3-6/h12-23,31,33-34,40-41H,4-11,24-26H2,1-3H3;2,6H,1,3H2
InChIKeyYKNLQGVWCTZNFJ-UHFFFAOYSA-N
MW666.90 g/mol
LogP7.85
Rot. Bonds17

About [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal

[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal (PubChem CID 142282053) has the molecular formula C43H54O6 and a molecular weight of 666.90 g/mol. Its IUPAC name is [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal.

Molecular Properties

Compound Name[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
PubChem CID142282053
Molecular FormulaC43H54O6
Molecular Weight666.90 g/mol
Exact Mass666.39
IUPAC Name[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CO)CCc1ccc(-c2ccc(C3=CC4C=CC(CCCCC)=CC4C=C3)c(CC)c2)c(C)c1
InChIInChI=1S/C39H48O4.C4H6O2/c1-5-7-8-9-29-12-14-34-23-36(16-15-33(34)21-29)38-19-17-35(22-32(38)6-2)37-18-13-30(20-27(37)3)10-11-31(25-41)26-43-39(42)28(4)24-40;1-4(2-5)3-6/h12-23,31,33-34,40-41H,4-11,24-26H2,1-3H3;2,6H,1,3H2
InChIKeyYKNLQGVWCTZNFJ-UHFFFAOYSA-N
XLogP7.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244778
2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164161
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-[[4-[3-chloro-4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246084
[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529257
[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246766
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate
CID 145411680
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol
CID 142283071
[3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate
CID 139525438
[2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate
CID 134245202

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The IUPAC name of [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal (CID 142282053) is [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal.
What is the SMILES notation for [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The canonical SMILES for [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal is C=C(C=O)CO.C=C(CO)C(=O)OCC(CO)CCc1ccc(-c2ccc(C3=CC4C=CC(CCCCC)=CC4C=C3)c(CC)c2)c(C)c1.
What is the InChIKey of [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The InChIKey is YKNLQGVWCTZNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O4.C4H6O2/c1-5-7-8-9-29-12-14-34-23-36(16-15-33(34)21-29)38-19-17-35(22-32(38)6-2)37-18-13-30(20-27(37)3)10-11-31(25-41)26-43-39(42)28(4)24-40;1-4(2-5)3-6/h12-23,31,33-34,40-41H,4-11,24-26H2,1-3H3;2,6H,1,3H2.
What are the key properties of [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal?
[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal has a molecular weight of 666.90 g/mol, XLogP of 7.85, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal is sourced from PubChem (CID 142282053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).