(5-methyl-2-methylidenehexyl) acetate

C10H18O2 — CID 88979323

IUPAC(5-methyl-2-methylidenehexyl) acetate
SMILESC=C(CCC(C)C)COC(C)=O
InChIInChI=1S/C10H18O2/c1-8(2)5-6-9(3)7-12-10(4)11/h8H,3,5-7H2,1-2,4H3
InChIKeyJCPRUTPKXMXZHT-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About (5-methyl-2-methylidenehexyl) acetate

(5-methyl-2-methylidenehexyl) acetate (PubChem CID 88979323) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (5-methyl-2-methylidenehexyl) acetate.

Molecular Properties

Compound Name(5-methyl-2-methylidenehexyl) acetate
PubChem CID88979323
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(5-methyl-2-methylidenehexyl) acetate
SMILESC=C(CCC(C)C)COC(C)=O
InChIInChI=1S/C10H18O2/c1-8(2)5-6-9(3)7-12-10(4)11/h8H,3,5-7H2,1-2,4H3
InChIKeyJCPRUTPKXMXZHT-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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-Propenoic acid, 2-methyl-, 2-methylhexyl ester
CID 108431
4-Hexen-1-ol, 5-methyl-2-(1-methylethylidene)-, 1-acetate, dihydro deriv.
CID 112727
2-Methylidenehexyl acetate
CID 21549428
2-Methyl-6-heptenol acetate
CID 87605454
Isoheptyl methacrylate
CID 21850973
2,5,7-Trimethyloct-6-enyl acetate
CID 150545406
Ethyl 5-methyl-4-methylidenehexanoate
CID 85705224
(5-Methyl-3-methylidenehept-6-enyl) acetate
CID 134993736
cesium [(2R)-2,5-dimethylhex-5-enyl] acetate
CID 135014545
[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
CID 135054062
[(3R)-2,4-dimethylpent-1-en-3-yl] acetate
CID 139247204
5,7-Dimethyloct-6-enyl acetate
CID 92037763

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-methylidenehexyl) acetate?
The IUPAC name of (5-methyl-2-methylidenehexyl) acetate (CID 88979323) is (5-methyl-2-methylidenehexyl) acetate.
What is the SMILES notation for (5-methyl-2-methylidenehexyl) acetate?
The canonical SMILES for (5-methyl-2-methylidenehexyl) acetate is C=C(CCC(C)C)COC(C)=O.
What is the InChIKey of (5-methyl-2-methylidenehexyl) acetate?
The InChIKey is JCPRUTPKXMXZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)5-6-9(3)7-12-10(4)11/h8H,3,5-7H2,1-2,4H3.
What are the key properties of (5-methyl-2-methylidenehexyl) acetate?
(5-methyl-2-methylidenehexyl) acetate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-methylidenehexyl) acetate is sourced from PubChem (CID 88979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).