(3Z)-hepta-1,3,6-trien-1-one

C7H8O — CID 134874022

IUPAC(3Z)-hepta-1,3,6-trien-1-one
SMILESC=CC/C=C\C=C=O
InChIInChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h2,4-6H,1,3H2/b5-4-
InChIKeyPTPNHWHKQPSIHW-PLNGDYQASA-N
MW108.14 g/mol
LogP1.51
Rot. Bonds3

About (3Z)-hepta-1,3,6-trien-1-one

(3Z)-hepta-1,3,6-trien-1-one (PubChem CID 134874022) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is (3Z)-hepta-1,3,6-trien-1-one.

Molecular Properties

Compound Name(3Z)-hepta-1,3,6-trien-1-one
PubChem CID134874022
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name(3Z)-hepta-1,3,6-trien-1-one
SMILESC=CC/C=C\C=C=O
InChIInChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h2,4-6H,1,3H2/b5-4-
InChIKeyPTPNHWHKQPSIHW-PLNGDYQASA-N
XLogP1.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-fluoropenta-1,4-diene
CID 87196328
octa-2,4,7-trienoic acid
CID 173345547
tetradeca-1,4,6-triene
CID 174048062
ethane;(3Z)-hepta-1,3,6-triene;methoxymethanamine
CID 144980636
1-penta-1,4-dienylsulfonylpenta-1,4-diene
CID 173151693
hexa-1,4-diene
CID 163631115
cyclopenta-1,3-diene;(3E)-hepta-1,3,6-triene
CID 157104074
(3Z,5Z)-2-methylnona-1,3,5,8-tetraene
CID 144596669
(2E)-6-oxohexa-2,5-dienal
CID 56630177
(2E)-hexa-2,5-dien-1-one;yttrium(3+)
CID 20773911
(2Z)-hexa-2,5-dien-1-one;yttrium
CID 59997179
(4Z)-trideca-1,4,6,8-tetraene
CID 59905283

Frequently Asked Questions

What is the IUPAC name of (3Z)-hepta-1,3,6-trien-1-one?
The IUPAC name of (3Z)-hepta-1,3,6-trien-1-one (CID 134874022) is (3Z)-hepta-1,3,6-trien-1-one.
What is the SMILES notation for (3Z)-hepta-1,3,6-trien-1-one?
The canonical SMILES for (3Z)-hepta-1,3,6-trien-1-one is C=CC/C=C\C=C=O.
What is the InChIKey of (3Z)-hepta-1,3,6-trien-1-one?
The InChIKey is PTPNHWHKQPSIHW-PLNGDYQASA-N. The full InChI is InChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h2,4-6H,1,3H2/b5-4-.
What are the key properties of (3Z)-hepta-1,3,6-trien-1-one?
(3Z)-hepta-1,3,6-trien-1-one has a molecular weight of 108.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-hepta-1,3,6-trien-1-one is sourced from PubChem (CID 134874022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).