(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one

C10H14O — CID 143344295

IUPAC(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
SMILESC=C(C)C(=C)/C=C(\C)C(C)=O
InChIInChI=1S/C10H14O/c1-7(2)8(3)6-9(4)10(5)11/h6H,1,3H2,2,4-5H3/b9-6+
InChIKeyZAGKQOQULPBIIA-RMKNXTFCSA-N
MW150.22 g/mol
LogP2.65
Rot. Bonds3

About (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one

(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one (PubChem CID 143344295) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
PubChem CID143344295
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
SMILESC=C(C)C(=C)/C=C(\C)C(C)=O
InChIInChI=1S/C10H14O/c1-7(2)8(3)6-9(4)10(5)11/h6H,1,3H2,2,4-5H3/b9-6+
InChIKeyZAGKQOQULPBIIA-RMKNXTFCSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3,6,6-trimethyl-5-methylidenehept-3-en-2-one
CID 123799744
(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
(Z)-3-methyl-4-oxopent-2-enethioic S-acid
CID 18944916
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one
CID 155358709
N-[(2Z,4Z)-3,4,7-trimethyl-6-methylideneocta-2,4,7-trienyl]ethanimine
CID 126727778
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
CID 142076420
5-ethylidene-3,8-dimethyl-6-methylidenedodeca-3,7,9-trien-2-one
CID 123766592
(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414

Frequently Asked Questions

What is the IUPAC name of (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one?
The IUPAC name of (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one (CID 143344295) is (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one?
The canonical SMILES for (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one is C=C(C)C(=C)/C=C(\C)C(C)=O.
What is the InChIKey of (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one?
The InChIKey is ZAGKQOQULPBIIA-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H14O/c1-7(2)8(3)6-9(4)10(5)11/h6H,1,3H2,2,4-5H3/b9-6+.
What are the key properties of (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one?
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one is sourced from PubChem (CID 143344295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).