(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione

C16H18O3 — CID 11623032

IUPAC(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione
SMILESC=C(C(=O)CCc1ccccc1)/C(C(C)=O)=C(\C)O
InChIInChI=1S/C16H18O3/c1-11(16(12(2)17)13(3)18)15(19)10-9-14-7-5-4-6-8-14/h4-8,17H,1,9-10H2,2-3H3/b16-12-
InChIKeyHAETUOMHDVINOJ-VBKFSLOCSA-N
MW258.32 g/mol
LogP3.17
Rot. Bonds6

About (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione

(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione (PubChem CID 11623032) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione
PubChem CID11623032
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione
SMILESC=C(C(=O)CCc1ccccc1)/C(C(C)=O)=C(\C)O
InChIInChI=1S/C16H18O3/c1-11(16(12(2)17)13(3)18)15(19)10-9-14-7-5-4-6-8-14/h4-8,17H,1,9-10H2,2-3H3/b16-12-
InChIKeyHAETUOMHDVINOJ-VBKFSLOCSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-methylidene-6-phenylhexan-3-one
CID 13485260
4-bromo-5-methyl-1-phenylhex-4-en-3-one
CID 59864967
phenol;4-phenylbutan-2-one
CID 160537429
ethane;3-phenylpropanoyl chloride
CID 90742356
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
4-phenylbutan-2-one;prop-1-ene
CID 166128425
4-fluoro-1,5-diphenylhex-4-en-3-one
CID 57365966
N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 11469759
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
CID 101412712
3-methylbut-3-enyl 3-phenylpropan(18O)oate
CID 11345035
lanthanum;3-phenylpropanoic acid
CID 174887955
5-phenylpentan-2-one
CID 16701

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione?
The IUPAC name of (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione (CID 11623032) is (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione?
The canonical SMILES for (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione is C=C(C(=O)CCc1ccccc1)/C(C(C)=O)=C(\C)O.
What is the InChIKey of (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione?
The InChIKey is HAETUOMHDVINOJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C16H18O3/c1-11(16(12(2)17)13(3)18)15(19)10-9-14-7-5-4-6-8-14/h4-8,17H,1,9-10H2,2-3H3/b16-12-.
What are the key properties of (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione?
(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione has a molecular weight of 258.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione is sourced from PubChem (CID 11623032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).