methyl 4-methylocta-4,7-dienoate

C10H16O2 — CID 54283285

IUPACmethyl 4-methylocta-4,7-dienoate
SMILESC=CCC=C(C)CCC(=O)OC
InChIInChI=1S/C10H16O2/c1-4-5-6-9(2)7-8-10(11)12-3/h4,6H,1,5,7-8H2,2-3H3
InChIKeyRSHUMBXRGIDIHQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds5

About methyl 4-methylocta-4,7-dienoate

methyl 4-methylocta-4,7-dienoate (PubChem CID 54283285) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl 4-methylocta-4,7-dienoate.

Molecular Properties

Compound Namemethyl 4-methylocta-4,7-dienoate
PubChem CID54283285
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl 4-methylocta-4,7-dienoate
SMILESC=CCC=C(C)CCC(=O)OC
InChIInChI=1S/C10H16O2/c1-4-5-6-9(2)7-8-10(11)12-3/h4,6H,1,5,7-8H2,2-3H3
InChIKeyRSHUMBXRGIDIHQ-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
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 4-methylnona-4,8-dienoate
CID 71333092
methyl (E)-6-hydroxy-4-methylhex-4-enoate
CID 5362872
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
methyl (4E)-octa-4,7-dienoate
CID 10986465
methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
CID 10544590
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
methyl (E)-4-methyl-9-trimethylsilylnon-4-en-8-ynoate
CID 88784591
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylocta-4,7-dienoate?
The IUPAC name of methyl 4-methylocta-4,7-dienoate (CID 54283285) is methyl 4-methylocta-4,7-dienoate.
What is the SMILES notation for methyl 4-methylocta-4,7-dienoate?
The canonical SMILES for methyl 4-methylocta-4,7-dienoate is C=CCC=C(C)CCC(=O)OC.
What is the InChIKey of methyl 4-methylocta-4,7-dienoate?
The InChIKey is RSHUMBXRGIDIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-9(2)7-8-10(11)12-3/h4,6H,1,5,7-8H2,2-3H3.
What are the key properties of methyl 4-methylocta-4,7-dienoate?
methyl 4-methylocta-4,7-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylocta-4,7-dienoate is sourced from PubChem (CID 54283285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).