octyl 2-methylpent-4-enoate

C14H26O2 — CID 91694687

IUPACoctyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCCCC
InChIInChI=1S/C14H26O2/c1-4-6-7-8-9-10-12-16-14(15)13(3)11-5-2/h5,13H,2,4,6-12H2,1,3H3
InChIKeySFQGNIGOIWAEBZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds10

About octyl 2-methylpent-4-enoate

octyl 2-methylpent-4-enoate (PubChem CID 91694687) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is octyl 2-methylpent-4-enoate.

Molecular Properties

Compound Nameoctyl 2-methylpent-4-enoate
PubChem CID91694687
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameoctyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCCCC
InChIInChI=1S/C14H26O2/c1-4-6-7-8-9-10-12-16-14(15)13(3)11-5-2/h5,13H,2,4,6-12H2,1,3H3
InChIKeySFQGNIGOIWAEBZ-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
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 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
9-Decenyl acetate
CID 39801
10-Undecen-1-yl acetate
CID 61035
Isobutyl 10-undecenoate
CID 79457
Rhodinyl propionate
CID 25113548
Rhodinyl butyrate, (+-)-
CID 61093
Rescalure
CID 10934002
Hexyl 2-methyl-4-pentenoate
CID 57351134
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790

Frequently Asked Questions

What is the IUPAC name of octyl 2-methylpent-4-enoate?
The IUPAC name of octyl 2-methylpent-4-enoate (CID 91694687) is octyl 2-methylpent-4-enoate.
What is the SMILES notation for octyl 2-methylpent-4-enoate?
The canonical SMILES for octyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-methylpent-4-enoate?
The InChIKey is SFQGNIGOIWAEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-7-8-9-10-12-16-14(15)13(3)11-5-2/h5,13H,2,4,6-12H2,1,3H3.
What are the key properties of octyl 2-methylpent-4-enoate?
octyl 2-methylpent-4-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methylpent-4-enoate is sourced from PubChem (CID 91694687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).