5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid

C14H18O2 — CID 18989995

IUPAC5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
SMILESCC1(C)CCCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18O2/c1-14(2)8-4-3-5-10-6-7-11(13(15)16)9-12(10)14/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyYDUGFXHTWFYOOH-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.39
Rot. Bonds1

About 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid

5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid (PubChem CID 18989995) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
PubChem CID18989995
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
SMILESCC1(C)CCCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18O2/c1-14(2)8-4-3-5-10-6-7-11(13(15)16)9-12(10)14/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyYDUGFXHTWFYOOH-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid (CID 18989995) is 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid is CC1(C)CCCCc2ccc(C(=O)O)cc21.
What is the InChIKey of 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid?
The InChIKey is YDUGFXHTWFYOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)8-4-3-5-10-6-7-11(13(15)16)9-12(10)14/h6-7,9H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid?
5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid is sourced from PubChem (CID 18989995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).