hex-5-enyl 2-methylpropanoate

C10H18O2 — CID 58451779

IUPAChex-5-enyl 2-methylpropanoate
SMILESC=CCCCCOC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyGZWMVHYHERHEEX-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About hex-5-enyl 2-methylpropanoate

hex-5-enyl 2-methylpropanoate (PubChem CID 58451779) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is hex-5-enyl 2-methylpropanoate.

Molecular Properties

Compound Namehex-5-enyl 2-methylpropanoate
PubChem CID58451779
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namehex-5-enyl 2-methylpropanoate
SMILESC=CCCCCOC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyGZWMVHYHERHEEX-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-hexenoate
CID 6420258
5-Octenyl acetate, (5Z)-
CID 5352838
5-Octenyl propionate, (5Z)-
CID 11041412
(E)-5-Decenyl acetate
CID 5363095
Ethyl 2-methyl-4-pentenoate
CID 62024
Hexyl 2-methyl-4-pentenoate
CID 57351134
(Z)-5-Decenyl acetate
CID 5363513
Isobutyl but-3-enoate
CID 528715
5-Hexenyl Acetate
CID 537536
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Pentyl 3-butenoate
CID 528726
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl 2-methylpropanoate?
The IUPAC name of hex-5-enyl 2-methylpropanoate (CID 58451779) is hex-5-enyl 2-methylpropanoate.
What is the SMILES notation for hex-5-enyl 2-methylpropanoate?
The canonical SMILES for hex-5-enyl 2-methylpropanoate is C=CCCCCOC(=O)C(C)C.
What is the InChIKey of hex-5-enyl 2-methylpropanoate?
The InChIKey is GZWMVHYHERHEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of hex-5-enyl 2-methylpropanoate?
hex-5-enyl 2-methylpropanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 2-methylpropanoate is sourced from PubChem (CID 58451779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).