octyl 3-methyl-2-methylidenebutanoate

C14H26O2 — CID 139998259

IUPACoctyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCCCCCC)C(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-10-11-16-14(15)13(4)12(2)3/h12H,4-11H2,1-3H3
InChIKeyYVXWBXWSQMBSJD-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds9

About octyl 3-methyl-2-methylidenebutanoate

octyl 3-methyl-2-methylidenebutanoate (PubChem CID 139998259) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is octyl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Nameoctyl 3-methyl-2-methylidenebutanoate
PubChem CID139998259
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameoctyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCCCCCC)C(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-10-11-16-14(15)13(4)12(2)3/h12H,4-11H2,1-3H3
InChIKeyYVXWBXWSQMBSJD-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

18-aminooctadecyl 3-methyl-2-methylidenebutanoate
CID 130298761
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
ditridecyl oxalate
CID 18377796
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
3,4-bis(hexoxycarbonyl)pent-4-enoic acid
CID 101281457
tetradecyl 2-chloroprop-2-enoate
CID 54118378
methane;nonyl 2-methylprop-2-enoate
CID 174847930

Frequently Asked Questions

What is the IUPAC name of octyl 3-methyl-2-methylidenebutanoate?
The IUPAC name of octyl 3-methyl-2-methylidenebutanoate (CID 139998259) is octyl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for octyl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for octyl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OCCCCCCCC)C(C)C.
What is the InChIKey of octyl 3-methyl-2-methylidenebutanoate?
The InChIKey is YVXWBXWSQMBSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-6-7-8-9-10-11-16-14(15)13(4)12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of octyl 3-methyl-2-methylidenebutanoate?
octyl 3-methyl-2-methylidenebutanoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 139998259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).