1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate

C18H34O4 — CID 173266876

IUPAC1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate
SMILESCCCCOC(=O)CCCCC(CCC)C(=O)OC(C)CC
InChIInChI=1S/C18H34O4/c1-5-8-14-21-17(19)13-10-9-12-16(11-6-2)18(20)22-15(4)7-3/h15-16H,5-14H2,1-4H3
InChIKeyFMCJMOIJDMIUJP-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds13

About 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate

1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate (PubChem CID 173266876) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate.

Molecular Properties

Compound Name1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate
PubChem CID173266876
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate
SMILESCCCCOC(=O)CCCCC(CCC)C(=O)OC(C)CC
InChIInChI=1S/C18H34O4/c1-5-8-14-21-17(19)13-10-9-12-16(11-6-2)18(20)22-15(4)7-3/h15-16H,5-14H2,1-4H3
InChIKeyFMCJMOIJDMIUJP-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-octyldecanedioate
CID 126512555
dibutyl 2-ethylnonadecanedioate
CID 87116783
butyl 10-methylundecanoate
CID 123469590
dibutyl 2-propylpentanedioate
CID 175323703
butyl 15-methylhexadecanoate
CID 91692813
5-hexanoyloxyhexyl hexanoate
CID 102240365
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
dioctyl 2-ethylpentadecanedioate
CID 87116486
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828

Frequently Asked Questions

What is the IUPAC name of 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate?
The IUPAC name of 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate (CID 173266876) is 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate.
What is the SMILES notation for 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate?
The canonical SMILES for 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate is CCCCOC(=O)CCCCC(CCC)C(=O)OC(C)CC.
What is the InChIKey of 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate?
The InChIKey is FMCJMOIJDMIUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-8-14-21-17(19)13-10-9-12-16(11-6-2)18(20)22-15(4)7-3/h15-16H,5-14H2,1-4H3.
What are the key properties of 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate?
1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate is sourced from PubChem (CID 173266876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).