4-methylpentan-2-yl 2-methylpent-4-enoate

C12H22O2 — CID 91694715

IUPAC4-methylpentan-2-yl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OC(C)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-7-10(4)12(13)14-11(5)8-9(2)3/h6,9-11H,1,7-8H2,2-5H3
InChIKeyPWISOICVELVVDM-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About 4-methylpentan-2-yl 2-methylpent-4-enoate

4-methylpentan-2-yl 2-methylpent-4-enoate (PubChem CID 91694715) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-methylpent-4-enoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-methylpent-4-enoate
PubChem CID91694715
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-methylpentan-2-yl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OC(C)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-7-10(4)12(13)14-11(5)8-9(2)3/h6,9-11H,1,7-8H2,2-5H3
InChIKeyPWISOICVELVVDM-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
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 2-methyl-4-pentenoate
CID 62024
Hexyl 2-methyl-4-pentenoate
CID 57351134
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Isopropyl (e)-7-methyl-4-octenoate
CID 164576917
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
Isopropyl (e)-7-methyl-4-nonenoate
CID 164576926
4-Pentenoic acid isopropyl ester
CID 143866
4-Pentenoic acid, 3-methylbutyl ester
CID 3086064
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Methyl 2-isopropyl-4-pentenoate
CID 192001
Hex-1-en-1-yl 3-methylbutanoate
CID 71406770

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-methylpent-4-enoate?
The IUPAC name of 4-methylpentan-2-yl 2-methylpent-4-enoate (CID 91694715) is 4-methylpentan-2-yl 2-methylpent-4-enoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-methylpent-4-enoate?
The canonical SMILES for 4-methylpentan-2-yl 2-methylpent-4-enoate is C=CCC(C)C(=O)OC(C)CC(C)C.
What is the InChIKey of 4-methylpentan-2-yl 2-methylpent-4-enoate?
The InChIKey is PWISOICVELVVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-10(4)12(13)14-11(5)8-9(2)3/h6,9-11H,1,7-8H2,2-5H3.
What are the key properties of 4-methylpentan-2-yl 2-methylpent-4-enoate?
4-methylpentan-2-yl 2-methylpent-4-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-methylpent-4-enoate is sourced from PubChem (CID 91694715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).