3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol

C23H32O — CID 18622622

IUPAC3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol
SMILESCCC(CCO)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21
InChIInChI=1S/C23H32O/c1-2-23(15-16-24,21-13-11-17-7-3-5-9-19(17)21)22-14-12-18-8-4-6-10-20(18)22/h3-10,17-22,24H,2,11-16H2,1H3
InChIKeyCMPOTXKSNORZSI-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.30
Rot. Bonds5

About 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol

3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol (PubChem CID 18622622) has the molecular formula C23H32O and a molecular weight of 324.51 g/mol. Its IUPAC name is 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol.

Molecular Properties

Compound Name3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol
PubChem CID18622622
Molecular FormulaC23H32O
Molecular Weight324.51 g/mol
Exact Mass324.25
IUPAC Name3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol
SMILESCCC(CCO)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21
InChIInChI=1S/C23H32O/c1-2-23(15-16-24,21-13-11-17-7-3-5-9-19(17)21)22-14-12-18-8-4-6-10-20(18)22/h3-10,17-22,24H,2,11-16H2,1H3
InChIKeyCMPOTXKSNORZSI-UHFFFAOYSA-N
XLogP5.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol?
The IUPAC name of 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol (CID 18622622) is 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol.
What is the SMILES notation for 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol?
The canonical SMILES for 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol is CCC(CCO)(C1CCC2C=CC=CC21)C1CCC2C=CC=CC21.
What is the InChIKey of 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol?
The InChIKey is CMPOTXKSNORZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O/c1-2-23(15-16-24,21-13-11-17-7-3-5-9-19(17)21)22-14-12-18-8-4-6-10-20(18)22/h3-10,17-22,24H,2,11-16H2,1H3.
What are the key properties of 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol?
3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol has a molecular weight of 324.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol is sourced from PubChem (CID 18622622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).