methyl 3-methylhept-6-enoate

C9H16O2 — CID 19865945

IUPACmethyl 3-methylhept-6-enoate
SMILESC=CCCC(C)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-4-5-6-8(2)7-9(10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyQYQXUZLVRGQWKV-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds5

About methyl 3-methylhept-6-enoate

methyl 3-methylhept-6-enoate (PubChem CID 19865945) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 3-methylhept-6-enoate.

Molecular Properties

Compound Namemethyl 3-methylhept-6-enoate
PubChem CID19865945
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 3-methylhept-6-enoate
SMILESC=CCCC(C)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-4-5-6-8(2)7-9(10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyQYQXUZLVRGQWKV-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
methyl 3-methyl-6-oxohexanoate
CID 11194469
(3S)-3-methylhept-6-enoic acid
CID 11815469
(5R)-5-methylnona-1,8-dien-3-one
CID 10582957
methyl 5-iodo-3-methylpentanoate
CID 19767765
2-methylhex-5-enyl propanoate
CID 139914758
methyl 4-but-3-en-2-yloxy-3-methylbutanoate
CID 89035754
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 3-methylnonadecanoate
CID 71374081
dimethyl 3-methylnonadecanedioate
CID 89439795
(3R,6S)-3,6-dimethyl-4-oxodec-9-enamide
CID 161131004

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylhept-6-enoate?
The IUPAC name of methyl 3-methylhept-6-enoate (CID 19865945) is methyl 3-methylhept-6-enoate.
What is the SMILES notation for methyl 3-methylhept-6-enoate?
The canonical SMILES for methyl 3-methylhept-6-enoate is C=CCCC(C)CC(=O)OC.
What is the InChIKey of methyl 3-methylhept-6-enoate?
The InChIKey is QYQXUZLVRGQWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-8(2)7-9(10)11-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of methyl 3-methylhept-6-enoate?
methyl 3-methylhept-6-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylhept-6-enoate is sourced from PubChem (CID 19865945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).