6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate

C35H42O3 — CID 144623901

IUPAC6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2CCC(c3ccc(-c4ccc(C)cc4)c(C)c3)CC2)cc1
InChIInChI=1S/C35H42O3/c1-4-35(36)38-24-8-6-5-7-23-37-33-20-17-29(18-21-33)28-13-15-30(16-14-28)32-19-22-34(27(3)25-32)31-11-9-26(2)10-12-31/h4,9-12,17-22,25,28,30H,1,5-8,13-16,23-24H2,2-3H3
InChIKeyVKDSAOBIWWYVRU-UHFFFAOYSA-N
MW510.72 g/mol
LogP9.08
Rot. Bonds12

About 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate

6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate (PubChem CID 144623901) has the molecular formula C35H42O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
PubChem CID144623901
Molecular FormulaC35H42O3
Molecular Weight510.72 g/mol
Exact Mass510.31
IUPAC Name6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2CCC(c3ccc(-c4ccc(C)cc4)c(C)c3)CC2)cc1
InChIInChI=1S/C35H42O3/c1-4-35(36)38-24-8-6-5-7-23-37-33-20-17-29(18-21-33)28-13-15-30(16-14-28)32-19-22-34(27(3)25-32)31-11-9-26(2)10-12-31/h4,9-12,17-22,25,28,30H,1,5-8,13-16,23-24H2,2-3H3
InChIKeyVKDSAOBIWWYVRU-UHFFFAOYSA-N
XLogP9.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 59.08
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-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate
CID 90874273
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154048758
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate
CID 142377297
6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate
CID 59063281
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate (CID 144623901) is 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C2CCC(c3ccc(-c4ccc(C)cc4)c(C)c3)CC2)cc1.
What is the InChIKey of 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is VKDSAOBIWWYVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O3/c1-4-35(36)38-24-8-6-5-7-23-37-33-20-17-29(18-21-33)28-13-15-30(16-14-28)32-19-22-34(27(3)25-32)31-11-9-26(2)10-12-31/h4,9-12,17-22,25,28,30H,1,5-8,13-16,23-24H2,2-3H3.
What are the key properties of 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate?
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 510.72 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 144623901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).