(3-methyl-2-methylidenehexyl) 2-methylpropanoate

C12H22O2 — CID 59684123

IUPAC(3-methyl-2-methylidenehexyl) 2-methylpropanoate
SMILESC=C(COC(=O)C(C)C)C(C)CCC
InChIInChI=1S/C12H22O2/c1-6-7-10(4)11(5)8-14-12(13)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyKEVODNQUOMXATJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About (3-methyl-2-methylidenehexyl) 2-methylpropanoate

(3-methyl-2-methylidenehexyl) 2-methylpropanoate (PubChem CID 59684123) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3-methyl-2-methylidenehexyl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-methyl-2-methylidenehexyl) 2-methylpropanoate
PubChem CID59684123
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(3-methyl-2-methylidenehexyl) 2-methylpropanoate
SMILESC=C(COC(=O)C(C)C)C(C)CCC
InChIInChI=1S/C12H22O2/c1-6-7-10(4)11(5)8-14-12(13)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyKEVODNQUOMXATJ-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
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

2-Ethylhexyl methacrylate
CID 12713
Citronellyl tiglate
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Citronellyl propionate
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Citronellyl isobutyrate
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Rhodinyl propionate
CID 25113548
Rhodinyl isobutyrate
CID 71587859
2-Propenoic acid, 2-methyl-, 2-methylhexyl ester
CID 108431
3,7-Dimethyloct-7-enyl propanoate
CID 7781
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl ester
CID 61085
Ethyl 3-methyl-2-methylidenepentanoate
CID 122603319
6-Octen-1-ol, 3,7-dimethyl-, propanoate, (R)-
CID 38989039
3,7-Dimethyl-6-octenyl 2-methylisocrotonate
CID 5367752

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-methylidenehexyl) 2-methylpropanoate?
The IUPAC name of (3-methyl-2-methylidenehexyl) 2-methylpropanoate (CID 59684123) is (3-methyl-2-methylidenehexyl) 2-methylpropanoate.
What is the SMILES notation for (3-methyl-2-methylidenehexyl) 2-methylpropanoate?
The canonical SMILES for (3-methyl-2-methylidenehexyl) 2-methylpropanoate is C=C(COC(=O)C(C)C)C(C)CCC.
What is the InChIKey of (3-methyl-2-methylidenehexyl) 2-methylpropanoate?
The InChIKey is KEVODNQUOMXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-10(4)11(5)8-14-12(13)9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of (3-methyl-2-methylidenehexyl) 2-methylpropanoate?
(3-methyl-2-methylidenehexyl) 2-methylpropanoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-methylidenehexyl) 2-methylpropanoate is sourced from PubChem (CID 59684123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).