7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol

C15H22O — CID 14801281

IUPAC7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC#CCC(C)C1=CCC2C(O)CCCC12C
InChIInChI=1S/C15H22O/c1-4-6-11(2)12-8-9-13-14(16)7-5-10-15(12,13)3/h1,8,11,13-14,16H,5-7,9-10H2,2-3H3
InChIKeyFCIPCOOPFWPSTQ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.14
Rot. Bonds2

About 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol

7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 14801281) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID14801281
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC#CCC(C)C1=CCC2C(O)CCCC12C
InChIInChI=1S/C15H22O/c1-4-6-11(2)12-8-9-13-14(16)7-5-10-15(12,13)3/h1,8,11,13-14,16H,5-7,9-10H2,2-3H3
InChIKeyFCIPCOOPFWPSTQ-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 14801281) is 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol is C#CCC(C)C1=CCC2C(O)CCCC12C.
What is the InChIKey of 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is FCIPCOOPFWPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-6-11(2)12-8-9-13-14(16)7-5-10-15(12,13)3/h1,8,11,13-14,16H,5-7,9-10H2,2-3H3.
What are the key properties of 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol?
7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 218.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 14801281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).