2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate

C33H46O5 — CID 145412026

IUPAC2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate
SMILESC=C(C)C=O.CCCCCC1CCC(OC(=O)c2ccc(-c3ccc(CC(CO)COC)cc3)cc2)CC1
InChIInChI=1S/C29H40O4.C4H6O/c1-3-4-5-6-22-9-17-28(18-10-22)33-29(31)27-15-13-26(14-16-27)25-11-7-23(8-12-25)19-24(20-30)21-32-2;1-4(2)3-5/h7-8,11-16,22,24,28,30H,3-6,9-10,17-21H2,1-2H3;3H,1H2,2H3
InChIKeyOLHJRGQDXBPHKY-UHFFFAOYSA-N
MW522.73 g/mol
LogP7.21
Rot. Bonds13

About 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate

2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate (PubChem CID 145412026) has the molecular formula C33H46O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate.

Molecular Properties

Compound Name2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate
PubChem CID145412026
Molecular FormulaC33H46O5
Molecular Weight522.73 g/mol
Exact Mass522.33
IUPAC Name2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate
SMILESC=C(C)C=O.CCCCCC1CCC(OC(=O)c2ccc(-c3ccc(CC(CO)COC)cc3)cc2)CC1
InChIInChI=1S/C29H40O4.C4H6O/c1-3-4-5-6-22-9-17-28(18-10-22)33-29(31)27-15-13-26(14-16-27)25-11-7-23(8-12-25)19-24(20-30)21-32-2;1-4(2)3-5/h7-8,11-16,22,24,28,30H,3-6,9-10,17-21H2,1-2H3;3H,1H2,2H3
InChIKeyOLHJRGQDXBPHKY-UHFFFAOYSA-N
XLogP7.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
CID 142282721
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate
CID 134244421
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
2-(methoxymethyl)-3-[4-[6-[4-(4-propylcyclohexyl)butyl]naphthalen-2-yl]phenyl]propan-1-ol
CID 142283144
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
CID 141222562

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate?
The IUPAC name of 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate (CID 145412026) is 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate.
What is the SMILES notation for 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate?
The canonical SMILES for 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate is C=C(C)C=O.CCCCCC1CCC(OC(=O)c2ccc(-c3ccc(CC(CO)COC)cc3)cc2)CC1.
What is the InChIKey of 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate?
The InChIKey is OLHJRGQDXBPHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4.C4H6O/c1-3-4-5-6-22-9-17-28(18-10-22)33-29(31)27-15-13-26(14-16-27)25-11-7-23(8-12-25)19-24(20-30)21-32-2;1-4(2)3-5/h7-8,11-16,22,24,28,30H,3-6,9-10,17-21H2,1-2H3;3H,1H2,2H3.
What are the key properties of 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate?
2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate has a molecular weight of 522.73 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate is sourced from PubChem (CID 145412026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).