(5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one

C17H22O2 — CID 89343892

IUPAC(5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one
SMILESC=C/C=C(/CC(=O)CC)C(=C)OCC1C=CC=CC1
InChIInChI=1S/C17H22O2/c1-4-9-16(12-17(18)5-2)14(3)19-13-15-10-7-6-8-11-15/h4,6-10,15H,1,3,5,11-13H2,2H3/b16-9-
InChIKeyLHQYDHDURVCPDQ-SXGWCWSVSA-N
MW258.36 g/mol
LogP4.13
Rot. Bonds8

About (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one

(5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one (PubChem CID 89343892) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one.

Molecular Properties

Compound Name(5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one
PubChem CID89343892
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one
SMILESC=C/C=C(/CC(=O)CC)C(=C)OCC1C=CC=CC1
InChIInChI=1S/C17H22O2/c1-4-9-16(12-17(18)5-2)14(3)19-13-15-10-7-6-8-11-15/h4,6-10,15H,1,3,5,11-13H2,2H3/b16-9-
InChIKeyLHQYDHDURVCPDQ-SXGWCWSVSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one?
The IUPAC name of (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one (CID 89343892) is (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one.
What is the SMILES notation for (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one?
The canonical SMILES for (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one is C=C/C=C(/CC(=O)CC)C(=C)OCC1C=CC=CC1.
What is the InChIKey of (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one?
The InChIKey is LHQYDHDURVCPDQ-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-9-16(12-17(18)5-2)14(3)19-13-15-10-7-6-8-11-15/h4,6-10,15H,1,3,5,11-13H2,2H3/b16-9-.
What are the key properties of (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one?
(5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one has a molecular weight of 258.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one is sourced from PubChem (CID 89343892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).