4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol

C17H32O2 — CID 134345909

IUPAC4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol
SMILESCCC(C)C1CCC(C)C2C(O)CC(O)C(C)CC12
InChIInChI=1S/C17H32O2/c1-5-10(2)13-7-6-11(3)17-14(13)8-12(4)15(18)9-16(17)19/h10-19H,5-9H2,1-4H3
InChIKeyFYGXBGSQXLFMCS-UHFFFAOYSA-N
MW268.44 g/mol
LogP3.46
Rot. Bonds2

About 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol

4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol (PubChem CID 134345909) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol.

Molecular Properties

Compound Name4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol
PubChem CID134345909
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol
SMILESCCC(C)C1CCC(C)C2C(O)CC(O)C(C)CC12
InChIInChI=1S/C17H32O2/c1-5-10(2)13-7-6-11(3)17-14(13)8-12(4)15(18)9-16(17)19/h10-19H,5-9H2,1-4H3
InChIKeyFYGXBGSQXLFMCS-UHFFFAOYSA-N
XLogP3.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol?
The IUPAC name of 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol (CID 134345909) is 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol.
What is the SMILES notation for 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol?
The canonical SMILES for 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol is CCC(C)C1CCC(C)C2C(O)CC(O)C(C)CC12.
What is the InChIKey of 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol?
The InChIKey is FYGXBGSQXLFMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-10(2)13-7-6-11(3)17-14(13)8-12(4)15(18)9-16(17)19/h10-19H,5-9H2,1-4H3.
What are the key properties of 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol?
4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol has a molecular weight of 268.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol is sourced from PubChem (CID 134345909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).