methyl 2,4,5-trimethylhex-5-enoate

C10H18O2 — CID 134916431

IUPACmethyl 2,4,5-trimethylhex-5-enoate
SMILESC=C(C)C(C)CC(C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-7(2)8(3)6-9(4)10(11)12-5/h8-9H,1,6H2,2-5H3
InChIKeyLAFKODLFQRHKCA-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds4

About methyl 2,4,5-trimethylhex-5-enoate

methyl 2,4,5-trimethylhex-5-enoate (PubChem CID 134916431) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 2,4,5-trimethylhex-5-enoate.

Molecular Properties

Compound Namemethyl 2,4,5-trimethylhex-5-enoate
PubChem CID134916431
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 2,4,5-trimethylhex-5-enoate
SMILESC=C(C)C(C)CC(C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-7(2)8(3)6-9(4)10(11)12-5/h8-9H,1,6H2,2-5H3
InChIKeyLAFKODLFQRHKCA-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.40
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

Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Methyl 3-methylidenecyclopentane-1-carboxylate
CID 557110
Ethyl 5-methylhex-5-enoate
CID 557516
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
(2-Methyl-2-propenyl)succinic Anhydride
CID 225375
Methyl 4-methyl-3-cyclohexene-1-carboxylate
CID 224855
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
(S)-(-)-citronellate
CID 6999954
Citronellate
CID 9549318
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,5-trimethylhex-5-enoate?
The IUPAC name of methyl 2,4,5-trimethylhex-5-enoate (CID 134916431) is methyl 2,4,5-trimethylhex-5-enoate.
What is the SMILES notation for methyl 2,4,5-trimethylhex-5-enoate?
The canonical SMILES for methyl 2,4,5-trimethylhex-5-enoate is C=C(C)C(C)CC(C)C(=O)OC.
What is the InChIKey of methyl 2,4,5-trimethylhex-5-enoate?
The InChIKey is LAFKODLFQRHKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)8(3)6-9(4)10(11)12-5/h8-9H,1,6H2,2-5H3.
What are the key properties of methyl 2,4,5-trimethylhex-5-enoate?
methyl 2,4,5-trimethylhex-5-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5-trimethylhex-5-enoate is sourced from PubChem (CID 134916431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).