5-methylhept-6-en-2-yl pent-4-enoate

C13H22O2 — CID 102227234

IUPAC5-methylhept-6-en-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)CCC(C)C=C
InChIInChI=1S/C13H22O2/c1-5-7-8-13(14)15-12(4)10-9-11(3)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyRQWQXQAPOUWQCQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds8

About 5-methylhept-6-en-2-yl pent-4-enoate

5-methylhept-6-en-2-yl pent-4-enoate (PubChem CID 102227234) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-methylhept-6-en-2-yl pent-4-enoate.

Molecular Properties

Compound Name5-methylhept-6-en-2-yl pent-4-enoate
PubChem CID102227234
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-methylhept-6-en-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)CCC(C)C=C
InChIInChI=1S/C13H22O2/c1-5-7-8-13(14)15-12(4)10-9-11(3)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyRQWQXQAPOUWQCQ-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
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

Hexyl 2-methyl-4-pentenoate
CID 57351134
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Dihydro-5-methyl-3-(2-propen-1-yl)-2(3H)-furanone
CID 19826
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Isopropyl (e)-7-methyl-4-octenoate
CID 164576917
Isopropyl (e)-7-methyl-4-nonenoate
CID 164576926
Siglure
CID 164964
4-Pentenoic acid, 3-methylbutyl ester
CID 3086064
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Ethyl alpha-allylisovalerate
CID 13246109
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730

Frequently Asked Questions

What is the IUPAC name of 5-methylhept-6-en-2-yl pent-4-enoate?
The IUPAC name of 5-methylhept-6-en-2-yl pent-4-enoate (CID 102227234) is 5-methylhept-6-en-2-yl pent-4-enoate.
What is the SMILES notation for 5-methylhept-6-en-2-yl pent-4-enoate?
The canonical SMILES for 5-methylhept-6-en-2-yl pent-4-enoate is C=CCCC(=O)OC(C)CCC(C)C=C.
What is the InChIKey of 5-methylhept-6-en-2-yl pent-4-enoate?
The InChIKey is RQWQXQAPOUWQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-8-13(14)15-12(4)10-9-11(3)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of 5-methylhept-6-en-2-yl pent-4-enoate?
5-methylhept-6-en-2-yl pent-4-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhept-6-en-2-yl pent-4-enoate is sourced from PubChem (CID 102227234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).