(3Z)-3-octylidene-4H-chromen-2-one

C17H22O2 — CID 101133440

IUPAC(3Z)-3-octylidene-4H-chromen-2-one
SMILESCCCCCCC/C=C1/Cc2ccccc2OC1=O
InChIInChI=1S/C17H22O2/c1-2-3-4-5-6-7-11-15-13-14-10-8-9-12-16(14)19-17(15)18/h8-12H,2-7,13H2,1H3/b15-11-
InChIKeyFCGDFYUKEVFLQE-PTNGSMBKSA-N
MW258.36 g/mol
LogP4.43
Rot. Bonds6

About (3Z)-3-octylidene-4H-chromen-2-one

(3Z)-3-octylidene-4H-chromen-2-one (PubChem CID 101133440) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3Z)-3-octylidene-4H-chromen-2-one.

Molecular Properties

Compound Name(3Z)-3-octylidene-4H-chromen-2-one
PubChem CID101133440
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(3Z)-3-octylidene-4H-chromen-2-one
SMILESCCCCCCC/C=C1/Cc2ccccc2OC1=O
InChIInChI=1S/C17H22O2/c1-2-3-4-5-6-7-11-15-13-14-10-8-9-12-16(14)19-17(15)18/h8-12H,2-7,13H2,1H3/b15-11-
InChIKeyFCGDFYUKEVFLQE-PTNGSMBKSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3Z)-3-octylidene-4H-chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-octylidene-4H-chromen-2-one?
The IUPAC name of (3Z)-3-octylidene-4H-chromen-2-one (CID 101133440) is (3Z)-3-octylidene-4H-chromen-2-one.
What is the SMILES notation for (3Z)-3-octylidene-4H-chromen-2-one?
The canonical SMILES for (3Z)-3-octylidene-4H-chromen-2-one is CCCCCCC/C=C1/Cc2ccccc2OC1=O.
What is the InChIKey of (3Z)-3-octylidene-4H-chromen-2-one?
The InChIKey is FCGDFYUKEVFLQE-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-4-5-6-7-11-15-13-14-10-8-9-12-16(14)19-17(15)18/h8-12H,2-7,13H2,1H3/b15-11-.
What are the key properties of (3Z)-3-octylidene-4H-chromen-2-one?
(3Z)-3-octylidene-4H-chromen-2-one has a molecular weight of 258.36 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-octylidene-4H-chromen-2-one is sourced from PubChem (CID 101133440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).