(2S)-heptadec-3-yn-2-ol

C17H32O — CID 58473313

IUPAC(2S)-heptadec-3-yn-2-ol
SMILESCCCCCCCCCCCCCC#C[C@H](C)O
InChIInChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h17-18H,3-14H2,1-2H3/t17-/m0/s1
InChIKeyOBQMKTHAYAPPTD-KRWDZBQOSA-N
MW252.44 g/mol
LogP5.07
Rot. Bonds11

About (2S)-heptadec-3-yn-2-ol

(2S)-heptadec-3-yn-2-ol (PubChem CID 58473313) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (2S)-heptadec-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-heptadec-3-yn-2-ol
PubChem CID58473313
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(2S)-heptadec-3-yn-2-ol
SMILESCCCCCCCCCCCCCC#C[C@H](C)O
InChIInChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h17-18H,3-14H2,1-2H3/t17-/m0/s1
InChIKeyOBQMKTHAYAPPTD-KRWDZBQOSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-dec-3-yn-2-ol
CID 129384454
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
(2R)-hept-3-yn-2-ol
CID 11457676
non-3-yne-1,2-diol
CID 72760493
icosa-6,15-diyn-5-ol
CID 18710567
dodec-3-yn-2-amine
CID 135042011
2,2-dimethylheptadec-4-yn-3-ol
CID 177304706
(16R)-16-hydroxyicos-14-ynenitrile
CID 87985240
non-3-yn-2-amine
CID 85230211
dec-3-yne-2,5-diol
CID 154189679
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of (2S)-heptadec-3-yn-2-ol?
The IUPAC name of (2S)-heptadec-3-yn-2-ol (CID 58473313) is (2S)-heptadec-3-yn-2-ol.
What is the SMILES notation for (2S)-heptadec-3-yn-2-ol?
The canonical SMILES for (2S)-heptadec-3-yn-2-ol is CCCCCCCCCCCCCC#C[C@H](C)O.
What is the InChIKey of (2S)-heptadec-3-yn-2-ol?
The InChIKey is OBQMKTHAYAPPTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h17-18H,3-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-heptadec-3-yn-2-ol?
(2S)-heptadec-3-yn-2-ol has a molecular weight of 252.44 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-heptadec-3-yn-2-ol is sourced from PubChem (CID 58473313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).