3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid

C16H22O3 — CID 117410680

IUPAC3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(cc1O)CCCCC2
InChIInChI=1S/C16H22O3/c1-16(2,10-15(18)19)13-8-11-6-4-3-5-7-12(11)9-14(13)17/h8-9,17H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyOULBJQZXZQPYGQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.41
Rot. Bonds3

About 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid

3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid (PubChem CID 117410680) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
PubChem CID117410680
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(cc1O)CCCCC2
InChIInChI=1S/C16H22O3/c1-16(2,10-15(18)19)13-8-11-6-4-3-5-7-12(11)9-14(13)17/h8-9,17H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyOULBJQZXZQPYGQ-UHFFFAOYSA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid (CID 117410680) is 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc2c(cc1O)CCCCC2.
What is the InChIKey of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
The InChIKey is OULBJQZXZQPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,10-15(18)19)13-8-11-6-4-3-5-7-12(11)9-14(13)17/h8-9,17H,3-7,10H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid?
3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117410680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).