(2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate

C15H26O2 — CID 86075451

IUPAC(2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate
SMILESCC1=C(COC(=O)CC(C)C)CCC(C)(C)C1
InChIInChI=1S/C15H26O2/c1-11(2)8-14(16)17-10-13-6-7-15(4,5)9-12(13)3/h11H,6-10H2,1-5H3
InChIKeyDCWWZLVSQIFSJP-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds4

About (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate

(2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate (PubChem CID 86075451) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate
PubChem CID86075451
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate
SMILESCC1=C(COC(=O)CC(C)C)CCC(C)(C)C1
InChIInChI=1S/C15H26O2/c1-11(2)8-14(16)17-10-13-6-7-15(4,5)9-12(13)3/h11H,6-10H2,1-5H3
InChIKeyDCWWZLVSQIFSJP-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
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

Perillyl acetate
CID 61780
Myrtenyl isovalerate
CID 5319992
Myrtenyl-2-methylbutyrate
CID 90424408
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Perillyl butyrate
CID 10398645
2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate
CID 163035424
beta-Isocyclolavandulyl acetate
CID 91750007
beta-Isocyclolavandulyl propionate
CID 91750010
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 5325829
1,8(10)-p-Menthadien-9-yl 2-methylbutanoate
CID 91753255

Frequently Asked Questions

What is the IUPAC name of (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate?
The IUPAC name of (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate (CID 86075451) is (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate?
The canonical SMILES for (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate is CC1=C(COC(=O)CC(C)C)CCC(C)(C)C1.
What is the InChIKey of (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate?
The InChIKey is DCWWZLVSQIFSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)8-14(16)17-10-13-6-7-15(4,5)9-12(13)3/h11H,6-10H2,1-5H3.
What are the key properties of (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate?
(2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethylcyclohexen-1-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 86075451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).