(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid

C12H20O2 — CID 131049059

IUPAC(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2CCCCC[C@@H]2C1
InChIInChI=1S/C12H20O2/c13-12(14)11-7-6-9-4-2-1-3-5-10(9)8-11/h9-11H,1-8H2,(H,13,14)/t9-,10-,11-/m1/s1
InChIKeyGRTZRNUGYHPHKS-GMTAPVOTSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds1

About (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid

(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid (PubChem CID 131049059) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
PubChem CID131049059
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2CCCCC[C@@H]2C1
InChIInChI=1S/C12H20O2/c13-12(14)11-7-6-9-4-2-1-3-5-10(9)8-11/h9-11H,1-8H2,(H,13,14)/t9-,10-,11-/m1/s1
InChIKeyGRTZRNUGYHPHKS-GMTAPVOTSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid with MolForge

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Related Compounds

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CID 98882
Cyclohexanebutanoic acid
CID 75200
4-Isopropylcyclohexanecarboxylic Acid
CID 81526
Cyclohexanepentanoic acid
CID 94769
4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
Cyclohexanecarboxylic acid, 4-hexyl-
CID 98831
4-(Cyclohexylmethyl)cyclohexane-1-carboxylic acid
CID 299604
4-Butylcyclohexanecarboxylic Acid (cis-and trans-mixture)
CID 2060518
2-Adamantanecarboxylic acid
CID 303802
2-(4-Methylcyclohexyl)acetic acid
CID 3616945
4-Methylhexahydrophthalic acid
CID 93719
6-Cyclohexylhexanoic acid
CID 220013

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid?
The IUPAC name of (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid (CID 131049059) is (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid.
What is the SMILES notation for (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid?
The canonical SMILES for (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid is O=C(O)[C@@H]1CC[C@H]2CCCCC[C@@H]2C1.
What is the InChIKey of (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid?
The InChIKey is GRTZRNUGYHPHKS-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H20O2/c13-12(14)11-7-6-9-4-2-1-3-5-10(9)8-11/h9-11H,1-8H2,(H,13,14)/t9-,10-,11-/m1/s1.
What are the key properties of (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid?
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid has a molecular weight of 196.29 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid is sourced from PubChem (CID 131049059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).