(E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid

C14H19ClO2 — CID 88807516

IUPAC(E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid
SMILESCC#CCC/C=C(\C)CC(C=C(C)Cl)C(=O)O
InChIInChI=1S/C14H19ClO2/c1-4-5-6-7-8-11(2)9-13(14(16)17)10-12(3)15/h8,10,13H,6-7,9H2,1-3H3,(H,16,17)/b11-8+,12-10?
InChIKeyHAIBAUVVZNMGRO-LKGFSOLHSA-N
MW254.76 g/mol
LogP3.97
Rot. Bonds6

About (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid

(E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid (PubChem CID 88807516) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid.

Molecular Properties

Compound Name(E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid
PubChem CID88807516
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name(E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid
SMILESCC#CCC/C=C(\C)CC(C=C(C)Cl)C(=O)O
InChIInChI=1S/C14H19ClO2/c1-4-5-6-7-8-11(2)9-13(14(16)17)10-12(3)15/h8,10,13H,6-7,9H2,1-3H3,(H,16,17)/b11-8+,12-10?
InChIKeyHAIBAUVVZNMGRO-LKGFSOLHSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 160738602
CID 160738602
octadeca-4,16-diynoic acid
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CID 175336936
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
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(6E)-7,11-dimethyldodeca-6,10-dien-2-yn-1-ol
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CID 87880799

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid?
The IUPAC name of (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid (CID 88807516) is (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid.
What is the SMILES notation for (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid?
The canonical SMILES for (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid is CC#CCC/C=C(\C)CC(C=C(C)Cl)C(=O)O.
What is the InChIKey of (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid?
The InChIKey is HAIBAUVVZNMGRO-LKGFSOLHSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-4-5-6-7-8-11(2)9-13(14(16)17)10-12(3)15/h8,10,13H,6-7,9H2,1-3H3,(H,16,17)/b11-8+,12-10?.
What are the key properties of (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid?
(E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid has a molecular weight of 254.76 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chloroprop-1-enyl)-4-methyldec-4-en-8-ynoic acid is sourced from PubChem (CID 88807516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).