(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid

C15H22O2 — CID 15109130

IUPAC(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@]2(C)CC=C(C(=O)O)CC[C@@H]12
InChIInChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/t12-,13+,15+/m1/s1
InChIKeyXGIXSMYBMGPSNO-IPYPFGDCSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds2

About (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid

(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid (PubChem CID 15109130) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
PubChem CID15109130
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@]2(C)CC=C(C(=O)O)CC[C@@H]12
InChIInChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/t12-,13+,15+/m1/s1
InChIKeyXGIXSMYBMGPSNO-IPYPFGDCSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid with MolForge

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Related Compounds

Hinokiic acid
CID 12310495
Kadsuracoccinic Acid A
CID 24850148
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 45359512
24(E)-3,4-seco-9ssH-lanost-4(28),7,24-trien-3,26-dioic acid
CID 11385873
(24Z)-3,4-Secolanosta-4(28),9(11),24-triene-3,26-dioic acid
CID 86573576
Kadsuric acid
CID 5384417
(1S,6R)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 90472689
(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
CID 46937034
4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid
CID 51136570
(8R,8aS)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 38351683
Lychnophoic acid
CID 5459294

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid?
The IUPAC name of (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid (CID 15109130) is (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid.
What is the SMILES notation for (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid?
The canonical SMILES for (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid is C=C(C)[C@H]1CC[C@]2(C)CC=C(C(=O)O)CC[C@@H]12.
What is the InChIKey of (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid?
The InChIKey is XGIXSMYBMGPSNO-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/t12-,13+,15+/m1/s1.
What are the key properties of (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid?
(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid is sourced from PubChem (CID 15109130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).