(E,4R,5S)-4-chlorohexadec-6-en-5-ol

C16H31ClO — CID 101447478

IUPAC(E,4R,5S)-4-chlorohexadec-6-en-5-ol
SMILESCCCCCCCCC/C=C/[C@H](O)[C@H](Cl)CCC
InChIInChI=1S/C16H31ClO/c1-3-5-6-7-8-9-10-11-12-14-16(18)15(17)13-4-2/h12,14-16,18H,3-11,13H2,1-2H3/b14-12+/t15-,16+/m1/s1
InChIKeyPBKGFONQTWXSNJ-VSFMZDRDSA-N
MW274.88 g/mol
LogP5.45
Rot. Bonds12

About (E,4R,5S)-4-chlorohexadec-6-en-5-ol

(E,4R,5S)-4-chlorohexadec-6-en-5-ol (PubChem CID 101447478) has the molecular formula C16H31ClO and a molecular weight of 274.88 g/mol. Its IUPAC name is (E,4R,5S)-4-chlorohexadec-6-en-5-ol.

Molecular Properties

Compound Name(E,4R,5S)-4-chlorohexadec-6-en-5-ol
PubChem CID101447478
Molecular FormulaC16H31ClO
Molecular Weight274.88 g/mol
Exact Mass274.21
IUPAC Name(E,4R,5S)-4-chlorohexadec-6-en-5-ol
SMILESCCCCCCCCC/C=C/[C@H](O)[C@H](Cl)CCC
InChIInChI=1S/C16H31ClO/c1-3-5-6-7-8-9-10-11-12-14-16(18)15(17)13-4-2/h12,14-16,18H,3-11,13H2,1-2H3/b14-12+/t15-,16+/m1/s1
InChIKeyPBKGFONQTWXSNJ-VSFMZDRDSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.88
LogP ≤ 55.45
H-Bond Donors ≤ 51
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'}

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Related Compounds

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henicos-7-en-6-ol
CID 91409967
(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829
2-chlorodec-3-ene
CID 71337420
(E,2R,3R,4R)-octadec-5-ene-1,2,3,4-tetrol
CID 102459917
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-4-chlorohexadec-6-en-5-ol?
The IUPAC name of (E,4R,5S)-4-chlorohexadec-6-en-5-ol (CID 101447478) is (E,4R,5S)-4-chlorohexadec-6-en-5-ol.
What is the SMILES notation for (E,4R,5S)-4-chlorohexadec-6-en-5-ol?
The canonical SMILES for (E,4R,5S)-4-chlorohexadec-6-en-5-ol is CCCCCCCCC/C=C/[C@H](O)[C@H](Cl)CCC.
What is the InChIKey of (E,4R,5S)-4-chlorohexadec-6-en-5-ol?
The InChIKey is PBKGFONQTWXSNJ-VSFMZDRDSA-N. The full InChI is InChI=1S/C16H31ClO/c1-3-5-6-7-8-9-10-11-12-14-16(18)15(17)13-4-2/h12,14-16,18H,3-11,13H2,1-2H3/b14-12+/t15-,16+/m1/s1.
What are the key properties of (E,4R,5S)-4-chlorohexadec-6-en-5-ol?
(E,4R,5S)-4-chlorohexadec-6-en-5-ol has a molecular weight of 274.88 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-4-chlorohexadec-6-en-5-ol is sourced from PubChem (CID 101447478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).