1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate

C19H34O4 — CID 91729142

IUPAC1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate
SMILESC=CCC(C)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-5-12-17(4)23-19(21)14-11-9-7-6-8-10-13-18(20)22-15-16(2)3/h5,16-17H,1,6-15H2,2-4H3
InChIKeyIRACLSLDWMQWFK-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds14

About 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate

1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate (PubChem CID 91729142) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate
PubChem CID91729142
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate
SMILESC=CCC(C)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-5-12-17(4)23-19(21)14-11-9-7-6-8-10-13-18(20)22-15-16(2)3/h5,16-17H,1,6-15H2,2-4H3
InChIKeyIRACLSLDWMQWFK-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate (CID 91729142) is 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate is C=CCC(C)OC(=O)CCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate?
The InChIKey is IRACLSLDWMQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-12-17(4)23-19(21)14-11-9-7-6-8-10-13-18(20)22-15-16(2)3/h5,16-17H,1,6-15H2,2-4H3.
What are the key properties of 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate?
1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.81, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate is sourced from PubChem (CID 91729142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).