1-heptadec-1-ynylcyclopentan-1-ol

C22H40O — CID 536340

IUPAC1-heptadec-1-ynylcyclopentan-1-ol
SMILESCCCCCCCCCCCCCCCC#CC1(O)CCCC1
InChIInChI=1S/C22H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(23)20-17-18-21-22/h23H,2-15,17-18,20-21H2,1H3
InChIKeyRCKOMRRQVWFQGE-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.78
Rot. Bonds13

About 1-heptadec-1-ynylcyclopentan-1-ol

1-heptadec-1-ynylcyclopentan-1-ol (PubChem CID 536340) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-heptadec-1-ynylcyclopentan-1-ol.

Molecular Properties

Compound Name1-heptadec-1-ynylcyclopentan-1-ol
PubChem CID536340
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-heptadec-1-ynylcyclopentan-1-ol
SMILESCCCCCCCCCCCCCCCC#CC1(O)CCCC1
InChIInChI=1S/C22H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(23)20-17-18-21-22/h23H,2-15,17-18,20-21H2,1H3
InChIKeyRCKOMRRQVWFQGE-UHFFFAOYSA-N
XLogP6.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.78
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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Frequently Asked Questions

What is the IUPAC name of 1-heptadec-1-ynylcyclopentan-1-ol?
The IUPAC name of 1-heptadec-1-ynylcyclopentan-1-ol (CID 536340) is 1-heptadec-1-ynylcyclopentan-1-ol.
What is the SMILES notation for 1-heptadec-1-ynylcyclopentan-1-ol?
The canonical SMILES for 1-heptadec-1-ynylcyclopentan-1-ol is CCCCCCCCCCCCCCCC#CC1(O)CCCC1.
What is the InChIKey of 1-heptadec-1-ynylcyclopentan-1-ol?
The InChIKey is RCKOMRRQVWFQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(23)20-17-18-21-22/h23H,2-15,17-18,20-21H2,1H3.
What are the key properties of 1-heptadec-1-ynylcyclopentan-1-ol?
1-heptadec-1-ynylcyclopentan-1-ol has a molecular weight of 320.56 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadec-1-ynylcyclopentan-1-ol is sourced from PubChem (CID 536340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).