1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol

C15H26O2 — CID 5316212

IUPAC1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
SMILESCC(C)C1=CCC(C)(O)C2CCC(C)(O)C2C1
InChIInChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3
InChIKeyFNMDHMSGEIODFP-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol

1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol (PubChem CID 5316212) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol.

Molecular Properties

Compound Name1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
PubChem CID5316212
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
SMILESCC(C)C1=CCC(C)(O)C2CCC(C)(O)C2C1
InChIInChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3
InChIKeyFNMDHMSGEIODFP-UHFFFAOYSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
The IUPAC name of 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol (CID 5316212) is 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol.
What is the SMILES notation for 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
The canonical SMILES for 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol is CC(C)C1=CCC(C)(O)C2CCC(C)(O)C2C1.
What is the InChIKey of 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
The InChIKey is FNMDHMSGEIODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3.
What are the key properties of 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol?
1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol is sourced from PubChem (CID 5316212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).