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

C14H18O3 — CID 115590590

IUPAC5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESCCOC1(C(=O)O)CCCCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-17-14(13(15)16)10-6-5-8-11-7-3-4-9-12(11)14/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,15,16)
InChIKeyHZJBHMZGBNSGNW-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.73
Rot. Bonds3

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

5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (PubChem CID 115590590) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
PubChem CID115590590
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESCCOC1(C(=O)O)CCCCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-17-14(13(15)16)10-6-5-8-11-7-3-4-9-12(11)14/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,15,16)
InChIKeyHZJBHMZGBNSGNW-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-propan-2-yloxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114991852
1-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114989948
1-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 22367227
5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61342915
5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 55232010
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183
(5-amino-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl)methanol
CID 61055624

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The IUPAC name of 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (CID 115590590) is 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.
What is the SMILES notation for 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The canonical SMILES for 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is CCOC1(C(=O)O)CCCCc2ccccc21.
What is the InChIKey of 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The InChIKey is HZJBHMZGBNSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-17-14(13(15)16)10-6-5-8-11-7-3-4-9-12(11)14/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,15,16).
What are the key properties of 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid has a molecular weight of 234.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is sourced from PubChem (CID 115590590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).