(3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene

C24H36O — CID 142839561

IUPAC(3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene
SMILESC=C(C)/C=C(\C=C/C)C(C)=O.CCCC(CCC)Cc1ccccc1
InChIInChI=1S/C14H22.C10H14O/c1-3-8-13(9-4-2)12-14-10-6-5-7-11-14;1-5-6-10(9(4)11)7-8(2)3/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3;5-7H,2H2,1,3-4H3/b;6-5-,10-7+
InChIKeyCDXZJBUAPDUVNN-CFEYKDLNSA-N
MW340.55 g/mol
LogP7.10
Rot. Bonds9

About (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene

(3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene (PubChem CID 142839561) has the molecular formula C24H36O and a molecular weight of 340.55 g/mol. Its IUPAC name is (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene.

Molecular Properties

Compound Name(3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene
PubChem CID142839561
Molecular FormulaC24H36O
Molecular Weight340.55 g/mol
Exact Mass340.28
IUPAC Name(3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene
SMILESC=C(C)/C=C(\C=C/C)C(C)=O.CCCC(CCC)Cc1ccccc1
InChIInChI=1S/C14H22.C10H14O/c1-3-8-13(9-4-2)12-14-10-6-5-7-11-14;1-5-6-10(9(4)11)7-8(2)3/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3;5-7H,2H2,1,3-4H3/b;6-5-,10-7+
InChIKeyCDXZJBUAPDUVNN-CFEYKDLNSA-N
XLogP7.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 57.10
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene?
The IUPAC name of (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene (CID 142839561) is (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene.
What is the SMILES notation for (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene?
The canonical SMILES for (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene is C=C(C)/C=C(\C=C/C)C(C)=O.CCCC(CCC)Cc1ccccc1.
What is the InChIKey of (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene?
The InChIKey is CDXZJBUAPDUVNN-CFEYKDLNSA-N. The full InChI is InChI=1S/C14H22.C10H14O/c1-3-8-13(9-4-2)12-14-10-6-5-7-11-14;1-5-6-10(9(4)11)7-8(2)3/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3;5-7H,2H2,1,3-4H3/b;6-5-,10-7+.
What are the key properties of (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene?
(3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene has a molecular weight of 340.55 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one;2-propylpentylbenzene is sourced from PubChem (CID 142839561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).