(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one

C10H14O2 — CID 143993556

IUPAC(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(O)\C(=C/CC)C(C)=O
InChIInChI=1S/C10H14O2/c1-4-6-9(8(3)11)10(12)7-5-2/h5-7,12H,2,4H2,1,3H3/b9-6-,10-7+
InChIKeyVCZUKTHLVMMLEM-PCCLLEMOSA-N
MW166.22 g/mol
LogP2.54
Rot. Bonds4

About (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one

(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one (PubChem CID 143993556) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one.

Molecular Properties

Compound Name(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
PubChem CID143993556
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(O)\C(=C/CC)C(C)=O
InChIInChI=1S/C10H14O2/c1-4-6-9(8(3)11)10(12)7-5-2/h5-7,12H,2,4H2,1,3H3/b9-6-,10-7+
InChIKeyVCZUKTHLVMMLEM-PCCLLEMOSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
CID 142088410
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
2-buta-1,3-dien-2-ylpent-2-enoic acid
CID 90763748
(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide
CID 167508057
acetic acid;but-1-ene
CID 88520349
(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane
CID 167508056
2-hydroxypent-2-enoic acid
CID 20977155
(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
CID 144530003
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one
CID 171822075
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one?
The IUPAC name of (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one (CID 143993556) is (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one.
What is the SMILES notation for (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one?
The canonical SMILES for (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one is C=C/C=C(O)\C(=C/CC)C(C)=O.
What is the InChIKey of (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one?
The InChIKey is VCZUKTHLVMMLEM-PCCLLEMOSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-6-9(8(3)11)10(12)7-5-2/h5-7,12H,2,4H2,1,3H3/b9-6-,10-7+.
What are the key properties of (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one?
(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one is sourced from PubChem (CID 143993556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).