2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride

C20H34Cl2O — CID 175579587

IUPAC2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCC=C(Cl)C(=O)Cl
InChIInChI=1S/C20H34Cl2O/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h16-18H,2-15H2,1H3/t17-,18-/m0/s1
InChIKeyMWECKJWPFHYQCQ-ROUUACIJSA-N
MW361.40 g/mol
LogP7.60
Rot. Bonds13

About 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride

2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride (PubChem CID 175579587) has the molecular formula C20H34Cl2O and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride.

Molecular Properties

Compound Name2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride
PubChem CID175579587
Molecular FormulaC20H34Cl2O
Molecular Weight361.40 g/mol
Exact Mass360.20
IUPAC Name2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCC=C(Cl)C(=O)Cl
InChIInChI=1S/C20H34Cl2O/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h16-18H,2-15H2,1H3/t17-,18-/m0/s1
InChIKeyMWECKJWPFHYQCQ-ROUUACIJSA-N
XLogP7.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid
CID 54140599
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine
CID 172785883
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
1-pentyl-2-propylcyclopentane
CID 549948
10-(2-butylcyclopentyl)decan-2-one
CID 71171350
(Z)-2-chlorooct-2-enoic acid
CID 101279333

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride?
The IUPAC name of 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride (CID 175579587) is 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride.
What is the SMILES notation for 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride?
The canonical SMILES for 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride is CCCCCCCC[C@H]1CCC[C@@H]1CCCCC=C(Cl)C(=O)Cl.
What is the InChIKey of 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride?
The InChIKey is MWECKJWPFHYQCQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H34Cl2O/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h16-18H,2-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride?
2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride has a molecular weight of 361.40 g/mol, XLogP of 7.60, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride is sourced from PubChem (CID 175579587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).