(2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one

C23H30O — CID 144797728

IUPAC(2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one
SMILESC=C1CCCC/C1=C/C(=C\C)C(=O)C(/C=C1/CCCCC1=C)=C/C
InChIInChI=1S/C23H30O/c1-5-19(15-21-13-9-7-11-17(21)3)23(24)20(6-2)16-22-14-10-8-12-18(22)4/h5-6,15-16H,3-4,7-14H2,1-2H3/b19-5+,20-6+,21-15-,22-16-
InChIKeyXFDDDHTXGHNBGF-RLKJZMKCSA-N
MW322.49 g/mol
LogP6.56
Rot. Bonds4

About (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one

(2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one (PubChem CID 144797728) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one
PubChem CID144797728
Molecular FormulaC23H30O
Molecular Weight322.49 g/mol
Exact Mass322.23
IUPAC Name(2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one
SMILESC=C1CCCC/C1=C/C(=C\C)C(=O)C(/C=C1/CCCCC1=C)=C/C
InChIInChI=1S/C23H30O/c1-5-19(15-21-13-9-7-11-17(21)3)23(24)20(6-2)16-22-14-10-8-12-18(22)4/h5-6,15-16H,3-4,7-14H2,1-2H3/b19-5+,20-6+,21-15-,22-16-
InChIKeyXFDDDHTXGHNBGF-RLKJZMKCSA-N
XLogP6.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-ethylidene-2-methylidenecyclopentane
CID 142947641
(1Z)-1-[(Z)-but-2-enylidene]-2-methylidenecyclopentane;ethane
CID 143072942
(1E)-1-(3-methylbutylidene)-2-methylidenecyclohexane
CID 134843353
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
(1E,2Z)-1,2-di(ethylidene)cyclohexane
CID 102070913
1,2-di(ethylidene)cyclooctane
CID 134898176
ethane;2-methylidenecyclohexan-1-one
CID 142061505
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
[(E)-(2-methylidenecyclohexylidene)methyl]sulfinylbenzene
CID 10561573
(2Z)-1-methylidene-2-(2-methylidenepentylidene)cyclobutane
CID 145470283
1-cyclopentylidenepropan-2-one
CID 4227745
[(Z)-(2-oxocycloheptylidene)methyl] acetate
CID 11355865

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one?
The IUPAC name of (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one (CID 144797728) is (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one is C=C1CCCC/C1=C/C(=C\C)C(=O)C(/C=C1/CCCCC1=C)=C/C.
What is the InChIKey of (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one?
The InChIKey is XFDDDHTXGHNBGF-RLKJZMKCSA-N. The full InChI is InChI=1S/C23H30O/c1-5-19(15-21-13-9-7-11-17(21)3)23(24)20(6-2)16-22-14-10-8-12-18(22)4/h5-6,15-16H,3-4,7-14H2,1-2H3/b19-5+,20-6+,21-15-,22-16-.
What are the key properties of (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one?
(2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one has a molecular weight of 322.49 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3,5-bis[(Z)-(2-methylidenecyclohexylidene)methyl]hepta-2,5-dien-4-one is sourced from PubChem (CID 144797728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).