methyl 3,5-dimethylhex-5-enoate

C9H16O2 — CID 12676515

IUPACmethyl 3,5-dimethylhex-5-enoate
SMILESC=C(C)CC(C)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-7(2)5-8(3)6-9(10)11-4/h8H,1,5-6H2,2-4H3
InChIKeyFZVPIVZJMMVYSC-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About methyl 3,5-dimethylhex-5-enoate

methyl 3,5-dimethylhex-5-enoate (PubChem CID 12676515) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 3,5-dimethylhex-5-enoate.

Molecular Properties

Compound Namemethyl 3,5-dimethylhex-5-enoate
PubChem CID12676515
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 3,5-dimethylhex-5-enoate
SMILESC=C(C)CC(C)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-7(2)5-8(3)6-9(10)11-4/h8H,1,5-6H2,2-4H3
InChIKeyFZVPIVZJMMVYSC-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
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 3,5-dimethylhex-5-enoate?
The IUPAC name of methyl 3,5-dimethylhex-5-enoate (CID 12676515) is methyl 3,5-dimethylhex-5-enoate.
What is the SMILES notation for methyl 3,5-dimethylhex-5-enoate?
The canonical SMILES for methyl 3,5-dimethylhex-5-enoate is C=C(C)CC(C)CC(=O)OC.
What is the InChIKey of methyl 3,5-dimethylhex-5-enoate?
The InChIKey is FZVPIVZJMMVYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)5-8(3)6-9(10)11-4/h8H,1,5-6H2,2-4H3.
What are the key properties of methyl 3,5-dimethylhex-5-enoate?
methyl 3,5-dimethylhex-5-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethylhex-5-enoate is sourced from PubChem (CID 12676515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).