2,3-dihydroxypropyl 2-methylideneoctanoate

C12H22O4 — CID 88502846

IUPAC2,3-dihydroxypropyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C12H22O4/c1-3-4-5-6-7-10(2)12(15)16-9-11(14)8-13/h11,13-14H,2-9H2,1H3
InChIKeyUXHZLPPRPDVDRD-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.41
Rot. Bonds9

About 2,3-dihydroxypropyl 2-methylideneoctanoate

2,3-dihydroxypropyl 2-methylideneoctanoate (PubChem CID 88502846) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-methylideneoctanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-methylideneoctanoate
PubChem CID88502846
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2,3-dihydroxypropyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C12H22O4/c1-3-4-5-6-7-10(2)12(15)16-9-11(14)8-13/h11,13-14H,2-9H2,1H3
InChIKeyUXHZLPPRPDVDRD-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
CID 71341292
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
ethyl 2-methylideneicosanoate
CID 22336431
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-methylideneoctanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-methylideneoctanoate (CID 88502846) is 2,3-dihydroxypropyl 2-methylideneoctanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-methylideneoctanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-methylideneoctanoate?
The InChIKey is UXHZLPPRPDVDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-4-5-6-7-10(2)12(15)16-9-11(14)8-13/h11,13-14H,2-9H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-methylideneoctanoate?
2,3-dihydroxypropyl 2-methylideneoctanoate has a molecular weight of 230.30 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-methylideneoctanoate is sourced from PubChem (CID 88502846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).