octyl 3-hydroxy-2-methylidenehexanoate

C15H28O3 — CID 57117577

IUPACoctyl 3-hydroxy-2-methylidenehexanoate
SMILESC=C(C(=O)OCCCCCCCC)C(O)CCC
InChIInChI=1S/C15H28O3/c1-4-6-7-8-9-10-12-18-15(17)13(3)14(16)11-5-2/h14,16H,3-12H2,1-2H3
InChIKeyBIGYYWMKKYPETR-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.61
Rot. Bonds11

About octyl 3-hydroxy-2-methylidenehexanoate

octyl 3-hydroxy-2-methylidenehexanoate (PubChem CID 57117577) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is octyl 3-hydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Nameoctyl 3-hydroxy-2-methylidenehexanoate
PubChem CID57117577
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Nameoctyl 3-hydroxy-2-methylidenehexanoate
SMILESC=C(C(=O)OCCCCCCCC)C(O)CCC
InChIInChI=1S/C15H28O3/c1-4-6-7-8-9-10-12-18-15(17)13(3)14(16)11-5-2/h14,16H,3-12H2,1-2H3
InChIKeyBIGYYWMKKYPETR-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

octyl 3-methyl-2-methylidenebutanoate
CID 139998259
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
ditridecyl oxalate
CID 18377796
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
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
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 87669442

Frequently Asked Questions

What is the IUPAC name of octyl 3-hydroxy-2-methylidenehexanoate?
The IUPAC name of octyl 3-hydroxy-2-methylidenehexanoate (CID 57117577) is octyl 3-hydroxy-2-methylidenehexanoate.
What is the SMILES notation for octyl 3-hydroxy-2-methylidenehexanoate?
The canonical SMILES for octyl 3-hydroxy-2-methylidenehexanoate is C=C(C(=O)OCCCCCCCC)C(O)CCC.
What is the InChIKey of octyl 3-hydroxy-2-methylidenehexanoate?
The InChIKey is BIGYYWMKKYPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-6-7-8-9-10-12-18-15(17)13(3)14(16)11-5-2/h14,16H,3-12H2,1-2H3.
What are the key properties of octyl 3-hydroxy-2-methylidenehexanoate?
octyl 3-hydroxy-2-methylidenehexanoate has a molecular weight of 256.39 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-hydroxy-2-methylidenehexanoate is sourced from PubChem (CID 57117577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).