(3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol

C9H17ClO — CID 134883041

IUPAC(3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol
SMILESC=C[C@H](CCCl)[C@H](O)CCC
InChIInChI=1S/C9H17ClO/c1-3-5-9(11)8(4-2)6-7-10/h4,8-9,11H,2-3,5-7H2,1H3/t8-,9-/m1/s1
InChIKeySVLJLQQPCOOWDU-RKDXNWHRSA-N
MW176.69 g/mol
LogP2.58
Rot. Bonds6

About (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol

(3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol (PubChem CID 134883041) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol
PubChem CID134883041
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name(3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol
SMILESC=C[C@H](CCCl)[C@H](O)CCC
InChIInChI=1S/C9H17ClO/c1-3-5-9(11)8(4-2)6-7-10/h4,8-9,11H,2-3,5-7H2,1H3/t8-,9-/m1/s1
InChIKeySVLJLQQPCOOWDU-RKDXNWHRSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-1-phenylhexan-2-ol
CID 101129248
(4R,5S)-5-(2,2-dibromoethenyl)oct-7-en-4-ol
CID 102410953
(4S,5S)-5-(2,2-dibromoethenyl)oct-7-en-4-ol
CID 102410954
octane-4,5-diol;hydrate
CID 141056272
2,3-dibromoheptan-4-ol
CID 18920995
decane-4,5,6,7-tetrol
CID 73238857
(E)-5-ethylnon-6-en-4-ol
CID 22754648
1-[(4-amino-4-hydroxybutan-2-yl)-(5-methylhex-1-en-2-yl)amino]-2-(2-chloroethyl)but-3-en-1-ol
CID 90771883
(2R,3S)-3-ethenyl-2-methylhexanoic acid
CID 101105350
hexane-2,3-diol
CID 159913798
5-propan-2-yloctan-4-ol
CID 23385171
(4S,5R)-5-propan-2-yloctan-4-ol
CID 59911289

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol?
The IUPAC name of (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol (CID 134883041) is (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol.
What is the SMILES notation for (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol?
The canonical SMILES for (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol is C=C[C@H](CCCl)[C@H](O)CCC.
What is the InChIKey of (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol?
The InChIKey is SVLJLQQPCOOWDU-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-5-9(11)8(4-2)6-7-10/h4,8-9,11H,2-3,5-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol?
(3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol has a molecular weight of 176.69 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-chloroethyl)hept-1-en-4-ol is sourced from PubChem (CID 134883041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).