5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane

C23H40 — CID 91308036

IUPAC5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane
SMILESCCCCCCC#CC1CC12CC(C)(C(C)C(C)CCCC)C2
InChIInChI=1S/C23H40/c1-6-8-10-11-12-13-15-21-16-23(21)17-22(5,18-23)20(4)19(3)14-9-7-2/h19-21H,6-12,14,16-18H2,1-5H3
InChIKeyOOTCEVFVXXQSFV-UHFFFAOYSA-N
MW316.57 g/mol
LogP7.23
Rot. Bonds9

About 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane

5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane (PubChem CID 91308036) has the molecular formula C23H40 and a molecular weight of 316.57 g/mol. Its IUPAC name is 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane.

Molecular Properties

Compound Name5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane
PubChem CID91308036
Molecular FormulaC23H40
Molecular Weight316.57 g/mol
Exact Mass316.31
IUPAC Name5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane
SMILESCCCCCCC#CC1CC12CC(C)(C(C)C(C)CCCC)C2
InChIInChI=1S/C23H40/c1-6-8-10-11-12-13-15-21-16-23(21)17-22(5,18-23)20(4)19(3)14-9-7-2/h19-21H,6-12,14,16-18H2,1-5H3
InChIKeyOOTCEVFVXXQSFV-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.57
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
henicos-8-yne
CID 22224321
heptadeca-4,7,10-triyne
CID 171715223
18,21-dimethyloctacos-12-yne
CID 22224150
dodec-1-ynylcycloheptane
CID 11579803
16-butan-2-ylhexacos-6-yne
CID 22223780
5,6,14,15-tetramethylnonadecane
CID 123473711
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyltricosane
CID 173430605
11,12-dimethyloctacosane
CID 23345853

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane?
The IUPAC name of 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane (CID 91308036) is 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane.
What is the SMILES notation for 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane?
The canonical SMILES for 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane is CCCCCCC#CC1CC12CC(C)(C(C)C(C)CCCC)C2.
What is the InChIKey of 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane?
The InChIKey is OOTCEVFVXXQSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40/c1-6-8-10-11-12-13-15-21-16-23(21)17-22(5,18-23)20(4)19(3)14-9-7-2/h19-21H,6-12,14,16-18H2,1-5H3.
What are the key properties of 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane?
5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane has a molecular weight of 316.57 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane is sourced from PubChem (CID 91308036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).