ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one

C17H24O2 — CID 143176753

IUPACethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
SMILESC/C=C(C(=O)c1ccc(OC)cc1)/C(C)=C/C.CC
InChIInChI=1S/C15H18O2.C2H6/c1-5-11(3)14(6-2)15(16)12-7-9-13(17-4)10-8-12;1-2/h5-10H,1-4H3;1-2H3/b11-5+,14-6-;
InChIKeyDZTLLTQOJBRVPR-CQHMZMFASA-N
MW260.38 g/mol
LogP4.82
Rot. Bonds4

About ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one

ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one (PubChem CID 143176753) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one.

Molecular Properties

Compound Nameethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
PubChem CID143176753
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
SMILESC/C=C(C(=O)c1ccc(OC)cc1)/C(C)=C/C.CC
InChIInChI=1S/C15H18O2.C2H6/c1-5-11(3)14(6-2)15(16)12-7-9-13(17-4)10-8-12;1-2/h5-10H,1-4H3;1-2H3/b11-5+,14-6-;
InChIKeyDZTLLTQOJBRVPR-CQHMZMFASA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylidene-1-(4-methoxyphenyl)pent-3-en-1-one
CID 123773759
1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
CID 101128425
(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 5284375
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
CID 46242474
4-methoxy-N'-(4-methoxybenzoyl)-N,N'-dimethylbenzohydrazide
CID 14949074
2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 5186455
(E)-2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 6295005
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822

Frequently Asked Questions

What is the IUPAC name of ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one?
The IUPAC name of ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one (CID 143176753) is ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one.
What is the SMILES notation for ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one?
The canonical SMILES for ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one is C/C=C(C(=O)c1ccc(OC)cc1)/C(C)=C/C.CC.
What is the InChIKey of ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one?
The InChIKey is DZTLLTQOJBRVPR-CQHMZMFASA-N. The full InChI is InChI=1S/C15H18O2.C2H6/c1-5-11(3)14(6-2)15(16)12-7-9-13(17-4)10-8-12;1-2/h5-10H,1-4H3;1-2H3/b11-5+,14-6-;.
What are the key properties of ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one?
ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one has a molecular weight of 260.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one is sourced from PubChem (CID 143176753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).