(4R,5S)-4-chlorononadeca-6,9-diyn-5-ol

C19H31ClO — CID 23729524

IUPAC(4R,5S)-4-chlorononadeca-6,9-diyn-5-ol
SMILESCCCCCCCCCC#CCC#C[C@H](O)[C@H](Cl)CCC
InChIInChI=1S/C19H31ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(21)18(20)16-4-2/h18-19,21H,3-11,14,16H2,1-2H3/t18-,19+/m1/s1
InChIKeyKYDNOKWYZHJFEO-MOPGFXCFSA-N
MW310.91 g/mol
LogP5.29
Rot. Bonds10

About (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol

(4R,5S)-4-chlorononadeca-6,9-diyn-5-ol (PubChem CID 23729524) has the molecular formula C19H31ClO and a molecular weight of 310.91 g/mol. Its IUPAC name is (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol.

Molecular Properties

Compound Name(4R,5S)-4-chlorononadeca-6,9-diyn-5-ol
PubChem CID23729524
Molecular FormulaC19H31ClO
Molecular Weight310.91 g/mol
Exact Mass310.21
IUPAC Name(4R,5S)-4-chlorononadeca-6,9-diyn-5-ol
SMILESCCCCCCCCCC#CCC#C[C@H](O)[C@H](Cl)CCC
InChIInChI=1S/C19H31ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(21)18(20)16-4-2/h18-19,21H,3-11,14,16H2,1-2H3/t18-,19+/m1/s1
InChIKeyKYDNOKWYZHJFEO-MOPGFXCFSA-N
XLogP5.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.29
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

heptadeca-4,7,10-triyne
CID 171715223
icosa-5,8,11-triyne
CID 139696043
16-chlorohexadeca-6,9-diyne
CID 15606230
henicosa-3,6,9-triyn-1-ol
CID 23255046
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
henicos-8-yne
CID 22224321
icosa-6,15-diyn-5-ol
CID 18710567
dodeca-4,7-diyne
CID 173074460
11-propylicos-5-yne
CID 22224119

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol?
The IUPAC name of (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol (CID 23729524) is (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol.
What is the SMILES notation for (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol?
The canonical SMILES for (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol is CCCCCCCCCC#CCC#C[C@H](O)[C@H](Cl)CCC.
What is the InChIKey of (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol?
The InChIKey is KYDNOKWYZHJFEO-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H31ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(21)18(20)16-4-2/h18-19,21H,3-11,14,16H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol?
(4R,5S)-4-chlorononadeca-6,9-diyn-5-ol has a molecular weight of 310.91 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-chlorononadeca-6,9-diyn-5-ol is sourced from PubChem (CID 23729524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).