(3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one

C10H13ClO2 — CID 153399855

IUPAC(3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one
SMILESC=C(OC)/C(=C\C=C/C)C(=O)CCl
InChIInChI=1S/C10H13ClO2/c1-4-5-6-9(8(2)13-3)10(12)7-11/h4-6H,2,7H2,1,3H3/b5-4-,9-6+
InChIKeyFUXFIBMMPQGBQR-KMOPYBJPSA-N
MW200.66 g/mol
LogP2.46
Rot. Bonds5

About (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one

(3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one (PubChem CID 153399855) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one
PubChem CID153399855
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one
SMILESC=C(OC)/C(=C\C=C/C)C(=O)CCl
InChIInChI=1S/C10H13ClO2/c1-4-5-6-9(8(2)13-3)10(12)7-11/h4-6H,2,7H2,1,3H3/b5-4-,9-6+
InChIKeyFUXFIBMMPQGBQR-KMOPYBJPSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3E)-6-(chloromethyl)-2,3-bis(prop-2-enylidene)pyran-4-one
CID 134174560
(2E,3E)-6-(chloromethyl)-3-ethylidene-2-prop-2-enylidenepyran-4-one
CID 138534904
2-chloro-1-(5H-chromen-7-yl)propan-1-one
CID 165083150
2-chloro-1-[(3E)-8-methoxycycloocta-1,3,7-trien-1-yl]ethanone
CID 173842269
2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one
CID 175855067
(3E)-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
CID 177208533
(4E)-4-(1-methoxyethenyl)hepta-1,4,6-trien-3-one
CID 177208567
Methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate
CID 158130105

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one (CID 153399855) is (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one is C=C(OC)/C(=C\C=C/C)C(=O)CCl.
What is the InChIKey of (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one?
The InChIKey is FUXFIBMMPQGBQR-KMOPYBJPSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-4-5-6-9(8(2)13-3)10(12)7-11/h4-6H,2,7H2,1,3H3/b5-4-,9-6+.
What are the key properties of (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one?
(3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one has a molecular weight of 200.66 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one is sourced from PubChem (CID 153399855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).