methyl (3R)-3-methylhex-5-enoate

C8H14O2 — CID 25023467

IUPACmethyl (3R)-3-methylhex-5-enoate
SMILESC=CC[C@@H](C)CC(=O)OC
InChIInChI=1S/C8H14O2/c1-4-5-7(2)6-8(9)10-3/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1
InChIKeyXQBCHBIXXOXENP-SSDOTTSWSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds4

About methyl (3R)-3-methylhex-5-enoate

methyl (3R)-3-methylhex-5-enoate (PubChem CID 25023467) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl (3R)-3-methylhex-5-enoate.

Molecular Properties

Compound Namemethyl (3R)-3-methylhex-5-enoate
PubChem CID25023467
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl (3R)-3-methylhex-5-enoate
SMILESC=CC[C@@H](C)CC(=O)OC
InChIInChI=1S/C8H14O2/c1-4-5-7(2)6-8(9)10-3/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1
InChIKeyXQBCHBIXXOXENP-SSDOTTSWSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
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

Ethyl 5-hexenoate
CID 6420258
Ethyl 2-methyl-4-pentenoate
CID 62024
3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
Methyl 5-Hexenoate
CID 520082
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
4-Pentenoic acid, 3-methyl-, methyl ester
CID 534895
3-Ethylpent-4-enoic acid
CID 12688315
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Methyl 2-isopropyl-4-pentenoate
CID 192001
3-Methylhex-5-enoic acid
CID 12676509
(3S)-3-Methylhex-5-enoic acid
CID 44556790

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methylhex-5-enoate?
The IUPAC name of methyl (3R)-3-methylhex-5-enoate (CID 25023467) is methyl (3R)-3-methylhex-5-enoate.
What is the SMILES notation for methyl (3R)-3-methylhex-5-enoate?
The canonical SMILES for methyl (3R)-3-methylhex-5-enoate is C=CC[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-methylhex-5-enoate?
The InChIKey is XQBCHBIXXOXENP-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-7(2)6-8(9)10-3/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1.
What are the key properties of methyl (3R)-3-methylhex-5-enoate?
methyl (3R)-3-methylhex-5-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methylhex-5-enoate is sourced from PubChem (CID 25023467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).