methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate

C8H7ClO2 — CID 12031748

IUPACmethyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate
SMILESCOC(=O)/C=C\C#C/C=C/Cl
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7-9/h4-7H,1H3/b6-4-,7-5+
InChIKeyFPQPLGDHXDDKHT-XGXWUAJZSA-N
MW170.59 g/mol
LogP1.47
Rot. Bonds1

About methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate

methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate (PubChem CID 12031748) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate.

Molecular Properties

Compound Namemethyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate
PubChem CID12031748
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Namemethyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate
SMILESCOC(=O)/C=C\C#C/C=C/Cl
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7-9/h4-7H,1H3/b6-4-,7-5+
InChIKeyFPQPLGDHXDDKHT-XGXWUAJZSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 160615105
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methyl 5-(dimethylamino)penta-2,4-dienoate
CID 85176290
methyl (Z)-5-tributylstannylpent-2-en-4-ynoate
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methyl (2E,8Z)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
CID 6475134
methyl but-2-enoate;hydrochloride
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but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
methyl (E)-4,4,4-trichlorobut-2-enoate
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methyl (E)-3-chlorosulfinylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate?
The IUPAC name of methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate (CID 12031748) is methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate.
What is the SMILES notation for methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate?
The canonical SMILES for methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate is COC(=O)/C=C\C#C/C=C/Cl.
What is the InChIKey of methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate?
The InChIKey is FPQPLGDHXDDKHT-XGXWUAJZSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7-9/h4-7H,1H3/b6-4-,7-5+.
What are the key properties of methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate?
methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate has a molecular weight of 170.59 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate is sourced from PubChem (CID 12031748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).