(3S,5R)-1-phenylundec-1-yne-3,5-diol

C17H24O2 — CID 101380795

IUPAC(3S,5R)-1-phenylundec-1-yne-3,5-diol
SMILESCCCCCC[C@@H](O)C[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-2-3-4-8-11-16(18)14-17(19)13-12-15-9-6-5-7-10-15/h5-7,9-10,16-19H,2-4,8,11,14H2,1H3/t16-,17-/m1/s1
InChIKeyDBKNAQPYFLBSFZ-IAGOWNOFSA-N
MW260.38 g/mol
LogP3.12
Rot. Bonds7

About (3S,5R)-1-phenylundec-1-yne-3,5-diol

(3S,5R)-1-phenylundec-1-yne-3,5-diol (PubChem CID 101380795) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3S,5R)-1-phenylundec-1-yne-3,5-diol.

Molecular Properties

Compound Name(3S,5R)-1-phenylundec-1-yne-3,5-diol
PubChem CID101380795
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(3S,5R)-1-phenylundec-1-yne-3,5-diol
SMILESCCCCCC[C@@H](O)C[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-2-3-4-8-11-16(18)14-17(19)13-12-15-9-6-5-7-10-15/h5-7,9-10,16-19H,2-4,8,11,14H2,1H3/t16-,17-/m1/s1
InChIKeyDBKNAQPYFLBSFZ-IAGOWNOFSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
3-pentylundeca-1,4-diynylbenzene
CID 164898944
(1R)-1-phenyloctan-1-ol
CID 12794259
1-phenylsulfanylnon-1-yn-3-ol
CID 10422146
(3S)-1,5-diphenylpent-1-yn-3-ol
CID 54756336
(1R,5S)-1-phenyldecane-1,5-diol
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3-dodecylsulfanylbut-1-ynylbenzene
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CID 11609222

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-phenylundec-1-yne-3,5-diol?
The IUPAC name of (3S,5R)-1-phenylundec-1-yne-3,5-diol (CID 101380795) is (3S,5R)-1-phenylundec-1-yne-3,5-diol.
What is the SMILES notation for (3S,5R)-1-phenylundec-1-yne-3,5-diol?
The canonical SMILES for (3S,5R)-1-phenylundec-1-yne-3,5-diol is CCCCCC[C@@H](O)C[C@H](O)C#Cc1ccccc1.
What is the InChIKey of (3S,5R)-1-phenylundec-1-yne-3,5-diol?
The InChIKey is DBKNAQPYFLBSFZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-3-4-8-11-16(18)14-17(19)13-12-15-9-6-5-7-10-15/h5-7,9-10,16-19H,2-4,8,11,14H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3S,5R)-1-phenylundec-1-yne-3,5-diol?
(3S,5R)-1-phenylundec-1-yne-3,5-diol has a molecular weight of 260.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-phenylundec-1-yne-3,5-diol is sourced from PubChem (CID 101380795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).