2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol

C16H30O2 — CID 170527501

IUPAC2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol
SMILESCC(C)CC1CCCC2CCCCC(O)C2C1O
InChIInChI=1S/C16H30O2/c1-11(2)10-13-8-5-7-12-6-3-4-9-14(17)15(12)16(13)18/h11-18H,3-10H2,1-2H3
InChIKeyISSPQMZKWNQLRH-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.36
Rot. Bonds2

About 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol

2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol (PubChem CID 170527501) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol
PubChem CID170527501
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol
SMILESCC(C)CC1CCCC2CCCCC(O)C2C1O
InChIInChI=1S/C16H30O2/c1-11(2)10-13-8-5-7-12-6-3-4-9-14(17)15(12)16(13)18/h11-18H,3-10H2,1-2H3
InChIKeyISSPQMZKWNQLRH-UHFFFAOYSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Butyloctane-1,3-diol
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2-Hexyldecane-1,3-diol
CID 57003805
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CID 58517080

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol?
The IUPAC name of 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol (CID 170527501) is 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol.
What is the SMILES notation for 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol?
The canonical SMILES for 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol is CC(C)CC1CCCC2CCCCC(O)C2C1O.
What is the InChIKey of 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol?
The InChIKey is ISSPQMZKWNQLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-11(2)10-13-8-5-7-12-6-3-4-9-14(17)15(12)16(13)18/h11-18H,3-10H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol?
2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol has a molecular weight of 254.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol is sourced from PubChem (CID 170527501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).