(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane

C12H21ClO — CID 11413296

IUPAC(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane
SMILESCCCCCCC[C@@H]1O[C@H]1/C=C/CCl
InChIInChI=1S/C12H21ClO/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h7,9,11-12H,2-6,8,10H2,1H3/b9-7+/t11-,12-/m0/s1
InChIKeyBQKSTRJSISPPEE-JONLBCGYSA-N
MW216.75 g/mol
LogP3.91
Rot. Bonds8

About (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane

(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane (PubChem CID 11413296) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane
PubChem CID11413296
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane
SMILESCCCCCCC[C@@H]1O[C@H]1/C=C/CCl
InChIInChI=1S/C12H21ClO/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h7,9,11-12H,2-6,8,10H2,1H3/b9-7+/t11-,12-/m0/s1
InChIKeyBQKSTRJSISPPEE-JONLBCGYSA-N
XLogP3.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
2-ethenyl-3-tetradec-5-enyloxirane
CID 175141614
(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane
CID 54182229
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
2-heptyl-3-octyloxirane
CID 57269313
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3S)-2,3-dioctyloxirane
CID 71399050
diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate
CID 100929680

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane?
The IUPAC name of (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane (CID 11413296) is (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane.
What is the SMILES notation for (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane?
The canonical SMILES for (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane is CCCCCCC[C@@H]1O[C@H]1/C=C/CCl.
What is the InChIKey of (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane?
The InChIKey is BQKSTRJSISPPEE-JONLBCGYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h7,9,11-12H,2-6,8,10H2,1H3/b9-7+/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane?
(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane has a molecular weight of 216.75 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane is sourced from PubChem (CID 11413296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).