(3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one

C18H24O2 — CID 101247587

IUPAC(3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one
SMILESCC(=O)/C=C(\CCC=C(C)C)CC(O)c1ccccc1
InChIInChI=1S/C18H24O2/c1-14(2)8-7-9-16(12-15(3)19)13-18(20)17-10-5-4-6-11-17/h4-6,8,10-12,18,20H,7,9,13H2,1-3H3/b16-12+
InChIKeyFITZRMRFANKHCG-FOWTUZBSSA-N
MW272.39 g/mol
LogP4.37
Rot. Bonds7

About (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one

(3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one (PubChem CID 101247587) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one.

Molecular Properties

Compound Name(3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one
PubChem CID101247587
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one
SMILESCC(=O)/C=C(\CCC=C(C)C)CC(O)c1ccccc1
InChIInChI=1S/C18H24O2/c1-14(2)8-7-9-16(12-15(3)19)13-18(20)17-10-5-4-6-11-17/h4-6,8,10-12,18,20H,7,9,13H2,1-3H3/b16-12+
InChIKeyFITZRMRFANKHCG-FOWTUZBSSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
(1R,3R)-3-ethenyl-7-methyl-1-phenyloct-6-en-1-ol
CID 102254103
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
(2E)-7-methyl-1-phenyl-3-(trifluoromethyl)octa-2,6-dien-1-ol
CID 102103946
(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one
CID 135038197
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
ethane;[(6E,10E)-7,11,15-trimethylhexadeca-3,6,10,14-tetraen-2-yl]benzene
CID 158695222
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one?
The IUPAC name of (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one (CID 101247587) is (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one.
What is the SMILES notation for (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one?
The canonical SMILES for (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one is CC(=O)/C=C(\CCC=C(C)C)CC(O)c1ccccc1.
What is the InChIKey of (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one?
The InChIKey is FITZRMRFANKHCG-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H24O2/c1-14(2)8-7-9-16(12-15(3)19)13-18(20)17-10-5-4-6-11-17/h4-6,8,10-12,18,20H,7,9,13H2,1-3H3/b16-12+.
What are the key properties of (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one?
(3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one has a molecular weight of 272.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(2-hydroxy-2-phenylethyl)-8-methylnona-3,7-dien-2-one is sourced from PubChem (CID 101247587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).