(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C31H48O3 — CID 139866130

IUPAC(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C31H48O3/c1-3-4-5-6-7-9-23-12-14-24(15-13-23)25-16-21-29-26(22-25)10-8-11-30(29)31(32)34-28-19-17-27(33-2)18-20-28/h17-20,23-26,29-30H,3-16,21-22H2,1-2H3
InChIKeyUHEICSXPQXHTKL-UHFFFAOYSA-N
MW468.72 g/mol
LogP8.60
Rot. Bonds10

About (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866130) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139866130
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C31H48O3/c1-3-4-5-6-7-9-23-12-14-24(15-13-23)25-16-21-29-26(22-25)10-8-11-30(29)31(32)34-28-19-17-27(33-2)18-20-28/h17-20,23-26,29-30H,3-16,21-22H2,1-2H3
InChIKeyUHEICSXPQXHTKL-UHFFFAOYSA-N
XLogP8.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870256
(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869232
[4-[(E)-pent-3-enyl]phenyl] 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866923
(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868002
(4-cyano-3,5-difluorophenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867891
(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868541
(2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869664
[4-(difluoromethoxy)-3,5-difluorophenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867701
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866280
[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866194
(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 22383206
[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868576

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866130) is (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC)cc3)C2)CC1.
What is the InChIKey of (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is UHEICSXPQXHTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-3-4-5-6-7-9-23-12-14-24(15-13-23)25-16-21-29-26(22-25)10-8-11-30(29)31(32)34-28-19-17-27(33-2)18-20-28/h17-20,23-26,29-30H,3-16,21-22H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 468.72 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).