6-chlorohexyl (Z)-2-methylidenepent-3-enoate

C12H19ClO2 — CID 142848273

IUPAC6-chlorohexyl (Z)-2-methylidenepent-3-enoate
SMILESC=C(/C=C\C)C(=O)OCCCCCCCl
InChIInChI=1S/C12H19ClO2/c1-3-8-11(2)12(14)15-10-7-5-4-6-9-13/h3,8H,2,4-7,9-10H2,1H3/b8-3-
InChIKeyNSPDISSIIPQTFX-BAQGIRSFSA-N
MW230.73 g/mol
LogP3.46
Rot. Bonds8

About 6-chlorohexyl (Z)-2-methylidenepent-3-enoate

6-chlorohexyl (Z)-2-methylidenepent-3-enoate (PubChem CID 142848273) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 6-chlorohexyl (Z)-2-methylidenepent-3-enoate.

Molecular Properties

Compound Name6-chlorohexyl (Z)-2-methylidenepent-3-enoate
PubChem CID142848273
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name6-chlorohexyl (Z)-2-methylidenepent-3-enoate
SMILESC=C(/C=C\C)C(=O)OCCCCCCCl
InChIInChI=1S/C12H19ClO2/c1-3-8-11(2)12(14)15-10-7-5-4-6-9-13/h3,8H,2,4-7,9-10H2,1H3/b8-3-
InChIKeyNSPDISSIIPQTFX-BAQGIRSFSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Hexyl 4-chloro-2-ethylpenta-2,4-dienoate
CID 57232014
Methyl 2-[6-[1-(3-chloropropoxy)-1-oxopropan-2-ylidene]cyclohexa-1,3-dien-1-yl]pent-2-enoate
CID 68113687
4-[(3Z,5Z,7Z)-1lambda3,2lambda3-dichloracycloocta-1,3,5,7-tetraen-3-yl]butyl 2-methylprop-2-enoate
CID 139760548
1-Buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate
CID 142141391
Hexyl 2-methylidenepent-3-enoate
CID 175385634
6-Chlorohexyl cyclopenta-2,4-diene-1-carboxylate
CID 102127408

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl (Z)-2-methylidenepent-3-enoate?
The IUPAC name of 6-chlorohexyl (Z)-2-methylidenepent-3-enoate (CID 142848273) is 6-chlorohexyl (Z)-2-methylidenepent-3-enoate.
What is the SMILES notation for 6-chlorohexyl (Z)-2-methylidenepent-3-enoate?
The canonical SMILES for 6-chlorohexyl (Z)-2-methylidenepent-3-enoate is C=C(/C=C\C)C(=O)OCCCCCCCl.
What is the InChIKey of 6-chlorohexyl (Z)-2-methylidenepent-3-enoate?
The InChIKey is NSPDISSIIPQTFX-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-3-8-11(2)12(14)15-10-7-5-4-6-9-13/h3,8H,2,4-7,9-10H2,1H3/b8-3-.
What are the key properties of 6-chlorohexyl (Z)-2-methylidenepent-3-enoate?
6-chlorohexyl (Z)-2-methylidenepent-3-enoate has a molecular weight of 230.73 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl (Z)-2-methylidenepent-3-enoate is sourced from PubChem (CID 142848273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).