propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene

C22H26O — CID 143838244

IUPACpropan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene
SMILESC=C(C)C(/C=C\C)=C(C#Cc1ccccc1)\C=C/C.CC(C)=O
InChIInChI=1S/C19H20.C3H6O/c1-5-10-18(19(11-6-2)16(3)4)15-14-17-12-8-7-9-13-17;1-3(2)4/h5-13H,3H2,1-2,4H3;1-2H3/b10-5-,11-6-,19-18+;
InChIKeyIANWJKLCLDQGOM-BADMVNEUSA-N
MW306.45 g/mol
LogP5.66
Rot. Bonds3

About propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene

propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene (PubChem CID 143838244) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene.

Molecular Properties

Compound Namepropan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene
PubChem CID143838244
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Namepropan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene
SMILESC=C(C)C(/C=C\C)=C(C#Cc1ccccc1)\C=C/C.CC(C)=O
InChIInChI=1S/C19H20.C3H6O/c1-5-10-18(19(11-6-2)16(3)4)15-14-17-12-8-7-9-13-17;1-3(2)4/h5-13H,3H2,1-2,4H3;1-2H3/b10-5-,11-6-,19-18+;
InChIKeyIANWJKLCLDQGOM-BADMVNEUSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzylideneacetone
CID 637759
4-Phenyl-3-Buten-2-one
CID 15909
3-Methyl-4-phenyl-3-buten-2-one
CID 5370646
1-Penten-3-one, 4-methyl-1-phenyl-
CID 5354448
4-Phenyl-3-butyn-2-one
CID 74555
Phenylpropynal
CID 75740
(3E,5E)-6-phenylhexa-3,5-dien-2-one
CID 5708783
Phenylheptatriyne
CID 77981
Methylphenylacetylene
CID 69601
1,1,1-Trifluoro-4-phenyl-but-3-yn-2-one
CID 11127227
3-Buten-2-one, 4-(4-methylphenyl)-
CID 5463195
1,5-Diphenyl-1,4-pentadiyn-3-one
CID 152118

Frequently Asked Questions

What is the IUPAC name of propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene?
The IUPAC name of propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene (CID 143838244) is propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene.
What is the SMILES notation for propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene?
The canonical SMILES for propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene is C=C(C)C(/C=C\C)=C(C#Cc1ccccc1)\C=C/C.CC(C)=O.
What is the InChIKey of propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene?
The InChIKey is IANWJKLCLDQGOM-BADMVNEUSA-N. The full InChI is InChI=1S/C19H20.C3H6O/c1-5-10-18(19(11-6-2)16(3)4)15-14-17-12-8-7-9-13-17;1-3(2)4/h5-13H,3H2,1-2,4H3;1-2H3/b10-5-,11-6-,19-18+;.
What are the key properties of propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene?
propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene has a molecular weight of 306.45 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene is sourced from PubChem (CID 143838244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).