(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate

C15H24O2 — CID 89155104

IUPAC(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate
SMILESC=C1CC(OC(C)=O)CC2C1CC(C)C2(C)C
InChIInChI=1S/C15H24O2/c1-9-6-12(17-11(3)16)8-14-13(9)7-10(2)15(14,4)5/h10,12-14H,1,6-8H2,2-5H3
InChIKeySMIKHZWCBZXXAI-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds1

About (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate

(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate (PubChem CID 89155104) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate.

Molecular Properties

Compound Name(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate
PubChem CID89155104
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate
SMILESC=C1CC(OC(C)=O)CC2C1CC(C)C2(C)C
InChIInChI=1S/C15H24O2/c1-9-6-12(17-11(3)16)8-14-13(9)7-10(2)15(14,4)5/h10,12-14H,1,6-8H2,2-5H3
InChIKeySMIKHZWCBZXXAI-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
CID 10753330
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
7-methoxy-2,2-dimethyl-5-methylidene-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxine
CID 145030205
(1-acetyloxy-2,2-dimethyl-6-methylidenepiperidin-4-yl) acetate
CID 89160679
(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate
CID 162968976
1-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)ethanone
CID 71320693
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
CID 174986883
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134179533
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146

Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate?
The IUPAC name of (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate (CID 89155104) is (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate.
What is the SMILES notation for (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate?
The canonical SMILES for (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate is C=C1CC(OC(C)=O)CC2C1CC(C)C2(C)C.
What is the InChIKey of (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate?
The InChIKey is SMIKHZWCBZXXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-6-12(17-11(3)16)8-14-13(9)7-10(2)15(14,4)5/h10,12-14H,1,6-8H2,2-5H3.
What are the key properties of (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate?
(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate is sourced from PubChem (CID 89155104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).