7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol

C21H22O — CID 102079591

IUPAC7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol
SMILESCC1=CC=c2c(O)cccc2=C2C(C)=CC=C(C(C)C)C=C12
InChIInChI=1S/C21H22O/c1-13(2)16-10-8-15(4)21-18-6-5-7-20(22)17(18)11-9-14(3)19(21)12-16/h5-13,22H,1-4H3
InChIKeyYCIBPJIGMKWYIB-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.75
Rot. Bonds1

About 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol

7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol (PubChem CID 102079591) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol.

Molecular Properties

Compound Name7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol
PubChem CID102079591
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol
SMILESCC1=CC=c2c(O)cccc2=C2C(C)=CC=C(C(C)C)C=C12
InChIInChI=1S/C21H22O/c1-13(2)16-10-8-15(4)21-18-6-5-7-20(22)17(18)11-9-14(3)19(21)12-16/h5-13,22H,1-4H3
InChIKeyYCIBPJIGMKWYIB-UHFFFAOYSA-N
XLogP3.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol?
The IUPAC name of 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol (CID 102079591) is 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol.
What is the SMILES notation for 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol?
The canonical SMILES for 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol is CC1=CC=c2c(O)cccc2=C2C(C)=CC=C(C(C)C)C=C12.
What is the InChIKey of 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol?
The InChIKey is YCIBPJIGMKWYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-13(2)16-10-8-15(4)21-18-6-5-7-20(22)17(18)11-9-14(3)19(21)12-16/h5-13,22H,1-4H3.
What are the key properties of 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol?
7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol has a molecular weight of 290.41 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalen-4-ol is sourced from PubChem (CID 102079591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).