(2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene

C19H32O — CID 144870179

IUPAC(2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene
SMILESC=C/C=C\C(=C)C(=O)C(=C)/C=C\C.C=CC.CC.CC
InChIInChI=1S/C12H14O.C3H6.2C2H6/c1-5-7-9-11(4)12(13)10(3)8-6-2;1-3-2;2*1-2/h5-9H,1,3-4H2,2H3;3H,1H2,2H3;2*1-2H3/b8-6-,9-7-;;;
InChIKeyLQVBHZLQBCMKHB-VVUCZUPNSA-N
MW276.46 g/mol
LogP6.23
Rot. Bonds5

About (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene

(2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene (PubChem CID 144870179) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene.

Molecular Properties

Compound Name(2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene
PubChem CID144870179
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene
SMILESC=C/C=C\C(=C)C(=O)C(=C)/C=C\C.C=CC.CC.CC
InChIInChI=1S/C12H14O.C3H6.2C2H6/c1-5-7-9-11(4)12(13)10(3)8-6-2;1-3-2;2*1-2/h5-9H,1,3-4H2,2H3;3H,1H2,2H3;2*1-2H3/b8-6-,9-7-;;;
InChIKeyLQVBHZLQBCMKHB-VVUCZUPNSA-N
XLogP6.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 143166172
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668
ethane;(3Z,6E)-6-methyl-5-methylideneocta-1,3,6-triene
CID 145268478
(2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile
CID 122417655
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
(3Z,5Z,6E)-5-ethylideneocta-1,3,6-triene
CID 142093033
ethane;(2Z)-penta-2,4-dienamide
CID 143902044

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene?
The IUPAC name of (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene (CID 144870179) is (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene.
What is the SMILES notation for (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene?
The canonical SMILES for (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene is C=C/C=C\C(=C)C(=O)C(=C)/C=C\C.C=CC.CC.CC.
What is the InChIKey of (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene?
The InChIKey is LQVBHZLQBCMKHB-VVUCZUPNSA-N. The full InChI is InChI=1S/C12H14O.C3H6.2C2H6/c1-5-7-9-11(4)12(13)10(3)8-6-2;1-3-2;2*1-2/h5-9H,1,3-4H2,2H3;3H,1H2,2H3;2*1-2H3/b8-6-,9-7-;;;.
What are the key properties of (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene?
(2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene has a molecular weight of 276.46 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene is sourced from PubChem (CID 144870179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).