7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid

C14H16O2 — CID 22620474

IUPAC7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid
SMILESCC1(C)CCc2ccccc2C=C1C(=O)O
InChIInChI=1S/C14H16O2/c1-14(2)8-7-10-5-3-4-6-11(10)9-12(14)13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWYNRCTVCKMFAOG-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.13
Rot. Bonds1

About 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid

7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid (PubChem CID 22620474) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid
PubChem CID22620474
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid
SMILESCC1(C)CCc2ccccc2C=C1C(=O)O
InChIInChI=1S/C14H16O2/c1-14(2)8-7-10-5-3-4-6-11(10)9-12(14)13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWYNRCTVCKMFAOG-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid?
The IUPAC name of 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid (CID 22620474) is 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid is CC1(C)CCc2ccccc2C=C1C(=O)O.
What is the InChIKey of 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid?
The InChIKey is WYNRCTVCKMFAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-14(2)8-7-10-5-3-4-6-11(10)9-12(14)13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid?
7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid is sourced from PubChem (CID 22620474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).