(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate

C22H32O3 — CID 135128347

IUPAC(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
SMILESC=CCCCCCCOc1ccc(OC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-8-17-24-20-13-15-21(16-14-20)25-22(23)19-11-9-18(2)10-12-19/h3,13-16,18-19H,1,4-12,17H2,2H3
InChIKeyBVIYDOUMVJVAEP-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.93
Rot. Bonds10

About (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate

(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 135128347) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
PubChem CID135128347
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
SMILESC=CCCCCCCOc1ccc(OC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-8-17-24-20-13-15-21(16-14-20)25-22(23)19-11-9-18(2)10-12-19/h3,13-16,18-19H,1,4-12,17H2,2H3
InChIKeyBVIYDOUMVJVAEP-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate
CID 67884714
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-prop-2-enylphenyl) 4-oct-7-enylcyclohexane-1-carboxylate
CID 141222555
4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288900
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529

Frequently Asked Questions

What is the IUPAC name of (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate (CID 135128347) is (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate is C=CCCCCCCOc1ccc(OC(=O)C2CCC(C)CC2)cc1.
What is the InChIKey of (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is BVIYDOUMVJVAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-3-4-5-6-7-8-17-24-20-13-15-21(16-14-20)25-22(23)19-11-9-18(2)10-12-19/h3,13-16,18-19H,1,4-12,17H2,2H3.
What are the key properties of (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate?
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 135128347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).