2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate

C32H56O5 — CID 145271651

IUPAC2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CC(C2CCC(CCC3CCC(C)CC3)CC2C)CCC1OCCC(CO)CO
InChIInChI=1S/C32H56O5/c1-4-32(35)37-18-16-29-20-28(12-14-31(29)36-17-15-27(21-33)22-34)30-13-11-26(19-24(30)3)10-9-25-7-5-23(2)6-8-25/h4,23-31,33-34H,1,5-22H2,2-3H3
InChIKeyTVNXUYLDKIFJKL-UHFFFAOYSA-N
MW520.80 g/mol
LogP6.56
Rot. Bonds14

About 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate

2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate (PubChem CID 145271651) has the molecular formula C32H56O5 and a molecular weight of 520.80 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate
PubChem CID145271651
Molecular FormulaC32H56O5
Molecular Weight520.80 g/mol
Exact Mass520.41
IUPAC Name2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CC(C2CCC(CCC3CCC(C)CC3)CC2C)CCC1OCCC(CO)CO
InChIInChI=1S/C32H56O5/c1-4-32(35)37-18-16-29-20-28(12-14-31(29)36-17-15-27(21-33)22-34)30-13-11-26(19-24(30)3)10-9-25-7-5-23(2)6-8-25/h4,23-31,33-34H,1,5-22H2,2-3H3
InChIKeyTVNXUYLDKIFJKL-UHFFFAOYSA-N
XLogP6.56
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate 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

2-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate
CID 140878201
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
CID 126702195
3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
CID 126701688
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630
2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 88999360
[2-(2-hydroxyethyl)-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-5-prop-2-enoyloxypentyl] prop-2-enoate
CID 134245292
2-(2-prop-2-enoyloxyethyl)cyclohexane-1-carboxylic acid
CID 59129651
2-(4-methyloxetan-2-yl)ethyl prop-2-enoate
CID 121410457
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
2-[10-(2-prop-2-enoyloxyethyl)-3-tricyclo[5.2.1.02,6]decanyl]ethyl prop-2-enoate
CID 134574362

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate (CID 145271651) is 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate is C=CC(=O)OCCC1CC(C2CCC(CCC3CCC(C)CC3)CC2C)CCC1OCCC(CO)CO.
What is the InChIKey of 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?
The InChIKey is TVNXUYLDKIFJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O5/c1-4-32(35)37-18-16-29-20-28(12-14-31(29)36-17-15-27(21-33)22-34)30-13-11-26(19-24(30)3)10-9-25-7-5-23(2)6-8-25/h4,23-31,33-34H,1,5-22H2,2-3H3.
What are the key properties of 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate?
2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate has a molecular weight of 520.80 g/mol, XLogP of 6.56, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate is sourced from PubChem (CID 145271651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).