1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

C17H22O2 — CID 11482317

IUPAC1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
SMILESCC1(C)CCCC2(C(=O)O)c3ccccc3CCC12
InChIInChI=1S/C17H22O2/c1-16(2)10-5-11-17(15(18)19)13-7-4-3-6-12(13)8-9-14(16)17/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyVVQSGJIQDRZAGB-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.78
Rot. Bonds1

About 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid (PubChem CID 11482317) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
PubChem CID11482317
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
SMILESCC1(C)CCCC2(C(=O)O)c3ccccc3CCC12
InChIInChI=1S/C17H22O2/c1-16(2)10-5-11-17(15(18)19)13-7-4-3-6-12(13)8-9-14(16)17/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyVVQSGJIQDRZAGB-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The IUPAC name of 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid (CID 11482317) is 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid is CC1(C)CCCC2(C(=O)O)c3ccccc3CCC12.
What is the InChIKey of 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The InChIKey is VVQSGJIQDRZAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-16(2)10-5-11-17(15(18)19)13-7-4-3-6-12(13)8-9-14(16)17/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19).
What are the key properties of 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid is sourced from PubChem (CID 11482317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).