(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C28H44O2 — CID 57082705

IUPAC(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCCCCCC1CCC2CC(C(=O)Oc3ccc(CCCC)cc3)CCC2C1
InChIInChI=1S/C28H44O2/c1-3-5-7-8-9-11-23-12-15-25-21-26(17-16-24(25)20-23)28(29)30-27-18-13-22(14-19-27)10-6-4-2/h13-14,18-19,23-26H,3-12,15-17,20-21H2,1-2H3
InChIKeyBOPQTAOIBNUAQY-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.13
Rot. Bonds11

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

(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 57082705) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID57082705
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCCCCCC1CCC2CC(C(=O)Oc3ccc(CCCC)cc3)CCC2C1
InChIInChI=1S/C28H44O2/c1-3-5-7-8-9-11-23-12-15-25-21-26(17-16-24(25)20-23)28(29)30-27-18-13-22(14-19-27)10-6-4-2/h13-14,18-19,23-26H,3-12,15-17,20-21H2,1-2H3
InChIKeyBOPQTAOIBNUAQY-UHFFFAOYSA-N
XLogP8.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

(4-butylphenyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57220026
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
(4-propoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57080681
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54021161
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
[4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870113
(4-methoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866991
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 57082705) is (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCCCCCCC1CCC2CC(C(=O)Oc3ccc(CCCC)cc3)CCC2C1.
What is the InChIKey of (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is BOPQTAOIBNUAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-3-5-7-8-9-11-23-12-15-25-21-26(17-16-24(25)20-23)28(29)30-27-18-13-22(14-19-27)10-6-4-2/h13-14,18-19,23-26H,3-12,15-17,20-21H2,1-2H3.
What are the key properties of (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 412.66 g/mol, XLogP of 8.13, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 57082705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).