ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one

C17H22O2 — CID 142823249

IUPACethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one
SMILESC=C/C=C\C(=C/C)CC(=O)c1ccc(O)cc1.CC
InChIInChI=1S/C15H16O2.C2H6/c1-3-5-6-12(4-2)11-15(17)13-7-9-14(16)10-8-13;1-2/h3-10,16H,1,11H2,2H3;1-2H3/b6-5-,12-4+;
InChIKeyAQRMXINTCDJAOC-ONNIPDOESA-N
MW258.36 g/mol
LogP4.68
Rot. Bonds5

About ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one

ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one (PubChem CID 142823249) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one.

Molecular Properties

Compound Nameethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one
PubChem CID142823249
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nameethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one
SMILESC=C/C=C\C(=C/C)CC(=O)c1ccc(O)cc1.CC
InChIInChI=1S/C15H16O2.C2H6/c1-3-5-6-12(4-2)11-15(17)13-7-9-14(16)10-8-13;1-2/h3-10,16H,1,11H2,2H3;1-2H3/b6-5-,12-4+;
InChIKeyAQRMXINTCDJAOC-ONNIPDOESA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene
CID 118399077
ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
CID 143265968
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
CID 142253837
ethane;(3Z,5Z)-5-ethylhepta-1,3,5-triene
CID 145142585
3-(4-hydroxyphenyl)-3-oxo-N'-propanoylpropanehydrazide
CID 59961338
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
1-(4-hydroxyphenyl)-3-iminobutan-1-one
CID 163876053
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol
CID 143899336
N-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-hydroxybenzamide
CID 163634351
(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one
CID 2267232
ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143259588

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one?
The IUPAC name of ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one (CID 142823249) is ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one.
What is the SMILES notation for ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one?
The canonical SMILES for ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one is C=C/C=C\C(=C/C)CC(=O)c1ccc(O)cc1.CC.
What is the InChIKey of ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one?
The InChIKey is AQRMXINTCDJAOC-ONNIPDOESA-N. The full InChI is InChI=1S/C15H16O2.C2H6/c1-3-5-6-12(4-2)11-15(17)13-7-9-14(16)10-8-13;1-2/h3-10,16H,1,11H2,2H3;1-2H3/b6-5-,12-4+;.
What are the key properties of ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one?
ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one is sourced from PubChem (CID 142823249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).