1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid

C23H38O6 — CID 174485153

IUPAC1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCOC(=O)C(CC)=C(CC(C)C)C1(C(=O)O)CCCC(C(=O)O)C1
InChIInChI=1S/C23H38O6/c1-5-7-8-9-13-29-21(26)18(6-2)19(14-16(3)4)23(22(27)28)12-10-11-17(15-23)20(24)25/h16-17H,5-15H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyLGUNCXGDKPBKNJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.21
Rot. Bonds12

About 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid

1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 174485153) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid
PubChem CID174485153
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCOC(=O)C(CC)=C(CC(C)C)C1(C(=O)O)CCCC(C(=O)O)C1
InChIInChI=1S/C23H38O6/c1-5-7-8-9-13-29-21(26)18(6-2)19(14-16(3)4)23(22(27)28)12-10-11-17(15-23)20(24)25/h16-17H,5-15H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyLGUNCXGDKPBKNJ-UHFFFAOYSA-N
XLogP5.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid (CID 174485153) is 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid is CCCCCCOC(=O)C(CC)=C(CC(C)C)C1(C(=O)O)CCCC(C(=O)O)C1.
What is the InChIKey of 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is LGUNCXGDKPBKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-5-7-8-9-13-29-21(26)18(6-2)19(14-16(3)4)23(22(27)28)12-10-11-17(15-23)20(24)25/h16-17H,5-15H2,1-4H3,(H,24,25)(H,27,28).
What are the key properties of 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid?
1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 410.55 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 174485153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).