(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one

C15H24O2 — CID 143358697

IUPAC(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one
SMILESC=C/C=C(\C=C/C)[C@H](C)C=O.CCCC(C)=O
InChIInChI=1S/C10H14O.C5H10O/c1-4-6-10(7-5-2)9(3)8-11;1-3-4-5(2)6/h4-9H,1H2,2-3H3;3-4H2,1-2H3/b7-5-,10-6+;/t9-;/m1./s1
InChIKeyRUDZFJGXVWBTSM-QUICKKNUSA-N
MW236.35 g/mol
LogP3.89
Rot. Bonds6

About (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one

(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one (PubChem CID 143358697) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one.

Molecular Properties

Compound Name(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one
PubChem CID143358697
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one
SMILESC=C/C=C(\C=C/C)[C@H](C)C=O.CCCC(C)=O
InChIInChI=1S/C10H14O.C5H10O/c1-4-6-10(7-5-2)9(3)8-11;1-3-4-5(2)6/h4-9H,1H2,2-3H3;3-4H2,1-2H3/b7-5-,10-6+;/t9-;/m1./s1
InChIKeyRUDZFJGXVWBTSM-QUICKKNUSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-enoic acid;pentan-2-one
CID 175320789
ethane;(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine
CID 142253668
(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-ol
CID 87112963
butane-2,3-dione;pentan-2-one
CID 160941626
ethane;(3E,6E,7Z)-4-ethenyl-6-ethylidene-5-methylnona-1,3,7-triene
CID 143201659
palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
N-[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]formamide
CID 164901972
butan-2-one;ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]formamide
CID 142225178
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal
CID 165392445
methane;(2Z,4E,7E,8Z)-6-methyl-5-[(Z)-prop-1-enyl]-7-prop-2-enylideneundeca-2,4,8-triene
CID 143782446

Frequently Asked Questions

What is the IUPAC name of (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one?
The IUPAC name of (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one (CID 143358697) is (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one.
What is the SMILES notation for (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one?
The canonical SMILES for (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one is C=C/C=C(\C=C/C)[C@H](C)C=O.CCCC(C)=O.
What is the InChIKey of (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one?
The InChIKey is RUDZFJGXVWBTSM-QUICKKNUSA-N. The full InChI is InChI=1S/C10H14O.C5H10O/c1-4-6-10(7-5-2)9(3)8-11;1-3-4-5(2)6/h4-9H,1H2,2-3H3;3-4H2,1-2H3/b7-5-,10-6+;/t9-;/m1./s1.
What are the key properties of (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one?
(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one is sourced from PubChem (CID 143358697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).