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

C19H26O2 — CID 163469121

IUPAC7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
SMILESO=C(O)C1(C2CCCCCC2)CCc2ccccc2CC1
InChIInChI=1S/C19H26O2/c20-18(21)19(17-9-3-1-2-4-10-17)13-11-15-7-5-6-8-16(15)12-14-19/h5-8,17H,1-4,9-14H2,(H,20,21)
InChIKeyBVCNWLDBRMPTBQ-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.61
Rot. Bonds2

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

7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid (PubChem CID 163469121) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid.

Molecular Properties

Compound Name7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
PubChem CID163469121
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
SMILESO=C(O)C1(C2CCCCCC2)CCc2ccccc2CC1
InChIInChI=1S/C19H26O2/c20-18(21)19(17-9-3-1-2-4-10-17)13-11-15-7-5-6-8-16(15)12-14-19/h5-8,17H,1-4,9-14H2,(H,20,21)
InChIKeyBVCNWLDBRMPTBQ-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 79429640
1-cycloheptyl-3-hydroxycyclobutane-1-carboxylic acid
CID 115027968
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid
CID 12571488
(1-cyclohexyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 82944714
1-(cyclopentylamino)-2,3-dihydroindene-1-carboxylic acid
CID 61001988
2-(cyclobutylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115002582
2-(cyclopropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 60795603
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
4-cyclohexylpiperidine-4-carboxylic acid;formamide;hydrochloride
CID 174574194
2-(oxolan-3-yl)-1,3-dihydroindene-2-carboxylic acid
CID 79429170
4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid
CID 82929194

Frequently Asked Questions

What is the IUPAC name of 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid?
The IUPAC name of 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid (CID 163469121) is 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid.
What is the SMILES notation for 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid?
The canonical SMILES for 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid is O=C(O)C1(C2CCCCCC2)CCc2ccccc2CC1.
What is the InChIKey of 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid?
The InChIKey is BVCNWLDBRMPTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c20-18(21)19(17-9-3-1-2-4-10-17)13-11-15-7-5-6-8-16(15)12-14-19/h5-8,17H,1-4,9-14H2,(H,20,21).
What are the key properties of 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid?
7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid has a molecular weight of 286.41 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid is sourced from PubChem (CID 163469121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).