9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal

C34H62O2 — CID 159298013

IUPAC9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal
SMILESCCCCCC1C=CC(CCCCCCCCC=O)C(CCCCC)C1CCCCCCCCC=O
InChIInChI=1S/C34H62O2/c1-3-5-17-23-31-27-28-32(24-19-13-9-7-11-15-21-29-35)33(25-18-6-4-2)34(31)26-20-14-10-8-12-16-22-30-36/h27-34H,3-26H2,1-2H3
InChIKeyLAYYUSFVVQZCNG-UHFFFAOYSA-N
MW502.87 g/mol
LogP10.82
Rot. Bonds26

About 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal

9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal (PubChem CID 159298013) has the molecular formula C34H62O2 and a molecular weight of 502.87 g/mol. Its IUPAC name is 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal.

Molecular Properties

Compound Name9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal
PubChem CID159298013
Molecular FormulaC34H62O2
Molecular Weight502.87 g/mol
Exact Mass502.47
IUPAC Name9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal
SMILESCCCCCC1C=CC(CCCCCCCCC=O)C(CCCCC)C1CCCCCCCCC=O
InChIInChI=1S/C34H62O2/c1-3-5-17-23-31-27-28-32(24-19-13-9-7-11-15-21-29-35)33(25-18-6-4-2)34(31)26-20-14-10-8-12-16-22-30-36/h27-34H,3-26H2,1-2H3
InChIKeyLAYYUSFVVQZCNG-UHFFFAOYSA-N
XLogP10.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal?
The IUPAC name of 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal (CID 159298013) is 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal.
What is the SMILES notation for 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal?
The canonical SMILES for 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal is CCCCCC1C=CC(CCCCCCCCC=O)C(CCCCC)C1CCCCCCCCC=O.
What is the InChIKey of 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal?
The InChIKey is LAYYUSFVVQZCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O2/c1-3-5-17-23-31-27-28-32(24-19-13-9-7-11-15-21-29-35)33(25-18-6-4-2)34(31)26-20-14-10-8-12-16-22-30-36/h27-34H,3-26H2,1-2H3.
What are the key properties of 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal?
9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal has a molecular weight of 502.87 g/mol, XLogP of 10.82, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(9-oxononyl)-4,6-dipentylcyclohex-2-en-1-yl]nonanal is sourced from PubChem (CID 159298013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).