(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one

C18H32O2 — CID 23655276

IUPAC(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
SMILESCCCCCCC[C@H]1/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H32O2/c1-2-3-4-8-11-14-17-15-12-9-6-5-7-10-13-16-18(19)20-17/h12,15,17H,2-11,13-14,16H2,1H3/b15-12-/t17-/m0/s1
InChIKeyGNBBSCLQJJURKI-KSVUCXBSSA-N
MW280.45 g/mol
LogP5.56
Rot. Bonds6

About (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one

(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one (PubChem CID 23655276) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one.

Molecular Properties

Compound Name(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
PubChem CID23655276
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
SMILESCCCCCCC[C@H]1/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H32O2/c1-2-3-4-8-11-14-17-15-12-9-6-5-7-10-13-16-18(19)20-17/h12,15,17H,2-11,13-14,16H2,1H3/b15-12-/t17-/m0/s1
InChIKeyGNBBSCLQJJURKI-KSVUCXBSSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one?
The IUPAC name of (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one (CID 23655276) is (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one.
What is the SMILES notation for (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one?
The canonical SMILES for (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one is CCCCCCC[C@H]1/C=C\CCCCCCCC(=O)O1.
What is the InChIKey of (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one?
The InChIKey is GNBBSCLQJJURKI-KSVUCXBSSA-N. The full InChI is InChI=1S/C18H32O2/c1-2-3-4-8-11-14-17-15-12-9-6-5-7-10-13-16-18(19)20-17/h12,15,17H,2-11,13-14,16H2,1H3/b15-12-/t17-/m0/s1.
What are the key properties of (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one?
(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one has a molecular weight of 280.45 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one is sourced from PubChem (CID 23655276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).