10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)

C64H126N2O4 — CID 131634966

IUPAC10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC.CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C
InChIInChI=1S/C36H64O4.2C14H31N/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38;2*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*4-14H2,1-3H3
InChIKeyGQKWTBRDWNTHEN-UHFFFAOYSA-N
MW987.72 g/mol
LogP20.09
Rot. Bonds49

About 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)

10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine) (PubChem CID 131634966) has the molecular formula C64H126N2O4 and a molecular weight of 987.72 g/mol. Its IUPAC name is 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine).

Molecular Properties

Compound Name10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)
PubChem CID131634966
Molecular FormulaC64H126N2O4
Molecular Weight987.72 g/mol
Exact Mass986.97
IUPAC Name10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC.CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C
InChIInChI=1S/C36H64O4.2C14H31N/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38;2*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*4-14H2,1-3H3
InChIKeyGQKWTBRDWNTHEN-UHFFFAOYSA-N
XLogP20.09
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.72
LogP ≤ 520.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)?
The IUPAC name of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine) (CID 131634966) is 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine).
What is the SMILES notation for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)?
The canonical SMILES for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine) is CCCCCCC1C=CC(CCCCCCCC(=O)O)C(C=CCCCCCCCC(=O)O)C1CCCCCC.CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.
What is the InChIKey of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)?
The InChIKey is GQKWTBRDWNTHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O4.2C14H31N/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38;2*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40);2*4-14H2,1-3H3.
What are the key properties of 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine)?
10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine) has a molecular weight of 987.72 g/mol, XLogP of 20.09, 49 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid;bis(N,N-dimethyldodecan-1-amine) is sourced from PubChem (CID 131634966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).