(7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate

C19H30O2 — CID 4215526

IUPAC(7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate
SMILESCCCCCC(=O)OC1CCC2C1C1CCC=C1C2(C)C
InChIInChI=1S/C19H30O2/c1-4-5-6-10-17(20)21-16-12-11-15-18(16)13-8-7-9-14(13)19(15,2)3/h9,13,15-16,18H,4-8,10-12H2,1-3H3
InChIKeyKMJFTBKAKZGPCU-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.88
Rot. Bonds5

About (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate

(7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate (PubChem CID 4215526) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate.

Molecular Properties

Compound Name(7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate
PubChem CID4215526
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate
SMILESCCCCCC(=O)OC1CCC2C1C1CCC=C1C2(C)C
InChIInChI=1S/C19H30O2/c1-4-5-6-10-17(20)21-16-12-11-15-18(16)13-8-7-9-14(13)19(15,2)3/h9,13,15-16,18H,4-8,10-12H2,1-3H3
InChIKeyKMJFTBKAKZGPCU-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate with MolForge

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Launch Full Analysis

Related Compounds

Spirograterpene A
CID 139589750
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
[(1R,2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
CID 15479570
[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate
CID 163050099
[(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate
CID 53326624
[(1R,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl acetate
CID 15479092
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 15906465
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 21668639
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbut-2-enoate
CID 21668640
(1R,3E,7E,11S,12S,14S)-14-Acetoxy-3,7,18-Dolabellatriene
CID 51040051
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 162924109

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate?
The IUPAC name of (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate (CID 4215526) is (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate.
What is the SMILES notation for (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate?
The canonical SMILES for (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate is CCCCCC(=O)OC1CCC2C1C1CCC=C1C2(C)C.
What is the InChIKey of (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate?
The InChIKey is KMJFTBKAKZGPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-5-6-10-17(20)21-16-12-11-15-18(16)13-8-7-9-14(13)19(15,2)3/h9,13,15-16,18H,4-8,10-12H2,1-3H3.
What are the key properties of (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate?
(7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate has a molecular weight of 290.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate is sourced from PubChem (CID 4215526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).