(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one

C12H18O — CID 142046409

IUPAC(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one
SMILESC=C/C(=C\C(=C)C(=O)CC)C(C)C
InChIInChI=1S/C12H18O/c1-6-11(9(3)4)8-10(5)12(13)7-2/h6,8-9H,1,5,7H2,2-4H3/b11-8+
InChIKeyVJGYODDCTZRCSN-DHZHZOJOSA-N
MW178.27 g/mol
LogP3.29
Rot. Bonds5

About (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one

(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one (PubChem CID 142046409) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one.

Molecular Properties

Compound Name(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one
PubChem CID142046409
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one
SMILESC=C/C(=C\C(=C)C(=O)CC)C(C)C
InChIInChI=1S/C12H18O/c1-6-11(9(3)4)8-10(5)12(13)7-2/h6,8-9H,1,5,7H2,2-4H3/b11-8+
InChIKeyVJGYODDCTZRCSN-DHZHZOJOSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.29
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

(5Z)-6-propan-2-ylocta-5,7-dien-4-one
CID 177048553
(3Z,7Z)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-amine;(3Z)-4-propan-2-ylhexa-1,3,5-trien-2-amine
CID 143431934
(4Z)-2-methyl-5-propan-2-ylhepta-2,4,6-trien-3-amine
CID 138459729
4-sulfanylidenehex-5-en-3-one
CID 123185791
(2E,4Z)-3-methyl-5-propan-2-yl-N-prop-1-en-2-ylhepta-2,4,6-trien-2-amine
CID 155109514
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
4,8-di(propan-2-yl)undeca-4,7-dien-6-one
CID 139998521
ethane;(3Z)-3-ethyl-6-methyl-5-methylidenehepta-1,3-diene;methane
CID 144746794
ethane;(5Z,7Z)-4-methylidenenona-5,7-dien-3-one
CID 177053569
ethane;(2Z,4Z)-N-methyl-5-propan-2-ylhepta-2,4,6-trien-3-amine
CID 171073812
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
4-methylhept-1-ene-3,5-dione
CID 12712038

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one?
The IUPAC name of (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one (CID 142046409) is (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one.
What is the SMILES notation for (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one?
The canonical SMILES for (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one is C=C/C(=C\C(=C)C(=O)CC)C(C)C.
What is the InChIKey of (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one?
The InChIKey is VJGYODDCTZRCSN-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H18O/c1-6-11(9(3)4)8-10(5)12(13)7-2/h6,8-9H,1,5,7H2,2-4H3/b11-8+.
What are the key properties of (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one?
(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one has a molecular weight of 178.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one is sourced from PubChem (CID 142046409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).