(10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one

C18H30O3 — CID 6443929

IUPAC(10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one
SMILESCCCCCCC(=O)C1/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H30O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h11,14,17H,2-10,12-13,15H2,1H3/b14-11-
InChIKeyTXHNLEIEJZFRRG-KAMYIIQDSA-N
MW294.44 g/mol
LogP4.74
Rot. Bonds6

About (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one

(10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one (PubChem CID 6443929) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one.

Molecular Properties

Compound Name(10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one
PubChem CID6443929
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one
SMILESCCCCCCC(=O)C1/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H30O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h11,14,17H,2-10,12-13,15H2,1H3/b14-11-
InChIKeyTXHNLEIEJZFRRG-KAMYIIQDSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-12-heptanoyl-1-oxacyclododec-10-en-2-one?
The IUPAC name of (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one (CID 6443929) is (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one.
What is the SMILES notation for (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one?
The canonical SMILES for (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one is CCCCCCC(=O)C1/C=C\CCCCCCCC(=O)O1.
What is the InChIKey of (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one?
The InChIKey is TXHNLEIEJZFRRG-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h11,14,17H,2-10,12-13,15H2,1H3/b14-11-.
What are the key properties of (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one?
(10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one has a molecular weight of 294.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-12-heptanoyl-1-oxacyclododec-10-en-2-one is sourced from PubChem (CID 6443929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).