(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol

C14H20O — CID 14379158

IUPAC(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol
SMILESC=CCC(C)(C)[C@@H](O)C#CC1=C(C)CC1
InChIInChI=1S/C14H20O/c1-5-10-14(3,4)13(15)9-8-12-7-6-11(12)2/h5,13,15H,1,6-7,10H2,2-4H3/t13-/m0/s1
InChIKeyBJBNDMSFXXLYTD-ZDUSSCGKSA-N
MW204.31 g/mol
LogP3.06
Rot. Bonds3

About (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol

(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol (PubChem CID 14379158) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol.

Molecular Properties

Compound Name(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol
PubChem CID14379158
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol
SMILESC=CCC(C)(C)[C@@H](O)C#CC1=C(C)CC1
InChIInChI=1S/C14H20O/c1-5-10-14(3,4)13(15)9-8-12-7-6-11(12)2/h5,13,15H,1,6-7,10H2,2-4H3/t13-/m0/s1
InChIKeyBJBNDMSFXXLYTD-ZDUSSCGKSA-N
XLogP3.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(Z,2R,3S)-3,8,8-trimethylnon-5-en-2-ol
CID 170848562
(6S,7S)-6-ethenyl-2,6-dimethyltridec-2-en-8-yn-7-ol
CID 10014928
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CID 15275343

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol?
The IUPAC name of (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol (CID 14379158) is (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol.
What is the SMILES notation for (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol?
The canonical SMILES for (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol is C=CCC(C)(C)[C@@H](O)C#CC1=C(C)CC1.
What is the InChIKey of (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol?
The InChIKey is BJBNDMSFXXLYTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20O/c1-5-10-14(3,4)13(15)9-8-12-7-6-11(12)2/h5,13,15H,1,6-7,10H2,2-4H3/t13-/m0/s1.
What are the key properties of (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol?
(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol has a molecular weight of 204.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol is sourced from PubChem (CID 14379158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).