pentyl 2-methylpent-4-enoate

C11H20O2 — CID 91695092

IUPACpentyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-9-13-11(12)10(3)8-5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeySEJDYFKTCPTWBP-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds7

About pentyl 2-methylpent-4-enoate

pentyl 2-methylpent-4-enoate (PubChem CID 91695092) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is pentyl 2-methylpent-4-enoate.

Molecular Properties

Compound Namepentyl 2-methylpent-4-enoate
PubChem CID91695092
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepentyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-9-13-11(12)10(3)8-5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeySEJDYFKTCPTWBP-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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
Ethyl 2-methyl-4-pentenoate
CID 62024
Hexyl 2-methyl-4-pentenoate
CID 57351134
5-Hexenyl Acetate
CID 537536
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Diethyl 2-(3-butenyl)malonate
CID 594682
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Pentyl 3-butenoate
CID 528726
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
Isopropyl (e)-7-methyl-4-nonenoate
CID 164576926
4-Pentenoic acid butyl ester
CID 140969

Frequently Asked Questions

What is the IUPAC name of pentyl 2-methylpent-4-enoate?
The IUPAC name of pentyl 2-methylpent-4-enoate (CID 91695092) is pentyl 2-methylpent-4-enoate.
What is the SMILES notation for pentyl 2-methylpent-4-enoate?
The canonical SMILES for pentyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-methylpent-4-enoate?
The InChIKey is SEJDYFKTCPTWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-9-13-11(12)10(3)8-5-2/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of pentyl 2-methylpent-4-enoate?
pentyl 2-methylpent-4-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-methylpent-4-enoate is sourced from PubChem (CID 91695092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).