1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate

C22H42O4 — CID 91701828

IUPAC1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C22H42O4/c1-5-8-9-10-11-12-13-14-18-25-21(23)16-17-22(24)26-20(7-3)19(4)15-6-2/h19-20H,5-18H2,1-4H3
InChIKeyIQWLHLDLKOZFAE-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds17

About 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate

1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate (PubChem CID 91701828) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
PubChem CID91701828
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C22H42O4/c1-5-8-9-10-11-12-13-14-18-25-21(23)16-17-22(24)26-20(7-3)19(4)15-6-2/h19-20H,5-18H2,1-4H3
InChIKeyIQWLHLDLKOZFAE-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
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

1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate?
The IUPAC name of 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate (CID 91701828) is 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate.
What is the SMILES notation for 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate?
The canonical SMILES for 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate is CCCCCCCCCCOC(=O)CCC(=O)OC(CC)C(C)CCC.
What is the InChIKey of 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate?
The InChIKey is IQWLHLDLKOZFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-8-9-10-11-12-13-14-18-25-21(23)16-17-22(24)26-20(7-3)19(4)15-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate?
1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate is sourced from PubChem (CID 91701828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).