(1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol

C22H38O — CID 10567598

IUPAC(1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol
SMILESCCCCC#C[C@]1(O)CCCCCCCCCCCC[C@H]2C[C@@H]21
InChIInChI=1S/C22H38O/c1-2-3-4-14-17-22(23)18-15-12-10-8-6-5-7-9-11-13-16-20-19-21(20)22/h20-21,23H,2-13,15-16,18-19H2,1H3/t20-,21-,22-/m0/s1
InChIKeyHTYINGHTHARVTH-FKBYEOEOSA-N
MW318.55 g/mol
LogP6.24
Rot. Bonds2

About (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol

(1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol (PubChem CID 10567598) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol.

Molecular Properties

Compound Name(1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol
PubChem CID10567598
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol
SMILESCCCCC#C[C@]1(O)CCCCCCCCCCCC[C@H]2C[C@@H]21
InChIInChI=1S/C22H38O/c1-2-3-4-14-17-22(23)18-15-12-10-8-6-5-7-9-11-13-16-20-19-21(20)22/h20-21,23H,2-13,15-16,18-19H2,1H3/t20-,21-,22-/m0/s1
InChIKeyHTYINGHTHARVTH-FKBYEOEOSA-N
XLogP6.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.24
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'}

Analyze (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol with MolForge

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Related Compounds

cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol
CID 134889581
(1S,2S,12S)-2-ethynylbicyclo[10.1.0]tridecan-2-ol
CID 10727667
1-hex-1-ynyl-1-methoxycyclohexane
CID 10352756
1-butyl-2-cyclohexylcyclohexan-1-amine
CID 55187524
1-oct-3-yn-2-ylcyclohexan-1-ol
CID 11805930
(1R,2S,6R)-2-methylbicyclo[4.1.0]heptan-2-ol
CID 98172819
1-non-4-ynylcyclobutan-1-ol
CID 135040055
gold;1-tetradeca-1,3-diynylcyclohexan-1-ol
CID 87675243
2-cyclohexyl-1-ethylcyclohexan-1-ol
CID 43809276
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
2-methylnon-2-en-4-yn-3-ylcyclohexane
CID 102381380
spiro[bicyclo[4.1.0]heptane-2,1'-cyclopentane]
CID 140625385

Frequently Asked Questions

What is the IUPAC name of (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol?
The IUPAC name of (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol (CID 10567598) is (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol.
What is the SMILES notation for (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol?
The canonical SMILES for (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol is CCCCC#C[C@]1(O)CCCCCCCCCCCC[C@H]2C[C@@H]21.
What is the InChIKey of (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol?
The InChIKey is HTYINGHTHARVTH-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H38O/c1-2-3-4-14-17-22(23)18-15-12-10-8-6-5-7-9-11-13-16-20-19-21(20)22/h20-21,23H,2-13,15-16,18-19H2,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol?
(1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol has a molecular weight of 318.55 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol is sourced from PubChem (CID 10567598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).