6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate

C31H42O3 — CID 59222480

IUPAC6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(Cc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C31H42O3/c1-3-9-25-10-16-28(17-11-25)29-18-12-26(13-19-29)24-27-14-20-30(21-15-27)33-22-7-5-6-8-23-34-31(32)4-2/h4,12-15,18-21,25,28H,2-3,5-11,16-17,22-24H2,1H3
InChIKeyDOSXDJWCFWWJQS-UHFFFAOYSA-N
MW462.67 g/mol
LogP8.02
Rot. Bonds14

About 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59222480) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
PubChem CID59222480
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(Cc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C31H42O3/c1-3-9-25-10-16-28(17-11-25)29-18-12-26(13-19-29)24-27-14-20-30(21-15-27)33-22-7-5-6-8-23-34-31(32)4-2/h4,12-15,18-21,25,28H,2-3,5-11,16-17,22-24H2,1H3
InChIKeyDOSXDJWCFWWJQS-UHFFFAOYSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate
CID 135232125
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
CID 122380130
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
CID 59695683
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate (CID 59222480) is 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(Cc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is DOSXDJWCFWWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O3/c1-3-9-25-10-16-28(17-11-25)29-18-12-26(13-19-29)24-27-14-20-30(21-15-27)33-22-7-5-6-8-23-34-31(32)4-2/h4,12-15,18-21,25,28H,2-3,5-11,16-17,22-24H2,1H3.
What are the key properties of 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate?
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 462.67 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59222480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).