(E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one

C9H14O2 — CID 131248845

IUPAC(E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one
SMILESC=C(C(C)=O)C(/C=C/C)CO
InChIInChI=1S/C9H14O2/c1-4-5-9(6-10)7(2)8(3)11/h4-5,9-10H,2,6H2,1,3H3/b5-4+
InChIKeyGOOIGBVGJHZPHP-SNAWJCMRSA-N
MW154.21 g/mol
LogP1.32
Rot. Bonds4

About (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one

(E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one (PubChem CID 131248845) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one.

Molecular Properties

Compound Name(E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one
PubChem CID131248845
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one
SMILESC=C(C(C)=O)C(/C=C/C)CO
InChIInChI=1S/C9H14O2/c1-4-5-9(6-10)7(2)8(3)11/h4-5,9-10H,2,6H2,1,3H3/b5-4+
InChIKeyGOOIGBVGJHZPHP-SNAWJCMRSA-N
XLogP1.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.32
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

Penicillquei C
CID 170989172
(4R)-4-(hydroxymethyl)-3-methylcyclopent-2-en-1-one
CID 642551
Hydroxyethylbenzoquinone
CID 15965620
4-Hydroxymethylcyclopent-2-en-1-one
CID 58869796
4-(Hydroxymethyl)-2-methylcyclopent-2-en-1-one
CID 91126189
1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone
CID 134969127
(E,5S)-5-hydroxy-6-methylhept-2-en-4-one
CID 11969830
(4R,5R)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 14160091
(E,6S,7R,8S)-9-hydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-en-3-one
CID 101842159
1-Hydroxy-3,7-di-methyloct-en-2-one
CID 129743295
(4R,5S)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 130949692
(4S)-4-(hydroxymethyl)cyclopent-2-en-1-one
CID 11309494

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one?
The IUPAC name of (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one (CID 131248845) is (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one.
What is the SMILES notation for (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one?
The canonical SMILES for (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one is C=C(C(C)=O)C(/C=C/C)CO.
What is the InChIKey of (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one?
The InChIKey is GOOIGBVGJHZPHP-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-9(6-10)7(2)8(3)11/h4-5,9-10H,2,6H2,1,3H3/b5-4+.
What are the key properties of (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one?
(E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one is sourced from PubChem (CID 131248845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).