5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid

C19H32O2 — CID 157040286

IUPAC5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid
SMILESO=C(O)CCCCC1CCC2CC3CCCCC3CC2C1
InChIInChI=1S/C19H32O2/c20-19(21)8-4-1-5-14-9-10-17-12-15-6-2-3-7-16(15)13-18(17)11-14/h14-18H,1-13H2,(H,20,21)
InChIKeySHLYFYXNJFVXER-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.26
Rot. Bonds5

About 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid

5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid (PubChem CID 157040286) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid
PubChem CID157040286
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid
SMILESO=C(O)CCCCC1CCC2CC3CCCCC3CC2C1
InChIInChI=1S/C19H32O2/c20-19(21)8-4-1-5-14-9-10-17-12-15-6-2-3-7-16(15)13-18(17)11-14/h14-18H,1-13H2,(H,20,21)
InChIKeySHLYFYXNJFVXER-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 90477996
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CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
8-cyclobutyloctanoic acid
CID 72551210
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916
3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
CID 67111658
7-(3-amino-2-bicyclo[2.2.1]heptanyl)heptanoic acid
CID 18377070

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid?
The IUPAC name of 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid (CID 157040286) is 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid.
What is the SMILES notation for 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid?
The canonical SMILES for 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid is O=C(O)CCCCC1CCC2CC3CCCCC3CC2C1.
What is the InChIKey of 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid?
The InChIKey is SHLYFYXNJFVXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c20-19(21)8-4-1-5-14-9-10-17-12-15-6-2-3-7-16(15)13-18(17)11-14/h14-18H,1-13H2,(H,20,21).
What are the key properties of 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid?
5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid has a molecular weight of 292.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid is sourced from PubChem (CID 157040286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).