(Z)-henicos-12-ene-2,4-dione

C21H38O2 — CID 5357498

IUPAC(Z)-henicos-12-ene-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C)=O
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h10-11H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyNOFWUNDRGNPPMV-KHPPLWFESA-N
MW322.53 g/mol
LogP6.57
Rot. Bonds17

About (Z)-henicos-12-ene-2,4-dione

(Z)-henicos-12-ene-2,4-dione (PubChem CID 5357498) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (Z)-henicos-12-ene-2,4-dione.

Molecular Properties

Compound Name(Z)-henicos-12-ene-2,4-dione
PubChem CID5357498
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(Z)-henicos-12-ene-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C)=O
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h10-11H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyNOFWUNDRGNPPMV-KHPPLWFESA-N
XLogP6.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-henicos-12-ene-2,4-dione?
The IUPAC name of (Z)-henicos-12-ene-2,4-dione (CID 5357498) is (Z)-henicos-12-ene-2,4-dione.
What is the SMILES notation for (Z)-henicos-12-ene-2,4-dione?
The canonical SMILES for (Z)-henicos-12-ene-2,4-dione is CCCCCCCC/C=C\CCCCCCCC(=O)CC(C)=O.
What is the InChIKey of (Z)-henicos-12-ene-2,4-dione?
The InChIKey is NOFWUNDRGNPPMV-KHPPLWFESA-N. The full InChI is InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h10-11H,3-9,12-19H2,1-2H3/b11-10-.
What are the key properties of (Z)-henicos-12-ene-2,4-dione?
(Z)-henicos-12-ene-2,4-dione has a molecular weight of 322.53 g/mol, XLogP of 6.57, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-henicos-12-ene-2,4-dione is sourced from PubChem (CID 5357498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).