4-O-heptan-3-yl 1-O-icosyl butanedioate

C31H60O4 — CID 91710535

IUPAC4-O-heptan-3-yl 1-O-icosyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)CCCC
InChIInChI=1S/C31H60O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-34-30(32)26-27-31(33)35-29(6-3)25-8-5-2/h29H,4-28H2,1-3H3
InChIKeyDFCXVTBXOMOQSO-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.86
Rot. Bonds27

About 4-O-heptan-3-yl 1-O-icosyl butanedioate

4-O-heptan-3-yl 1-O-icosyl butanedioate (PubChem CID 91710535) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 4-O-heptan-3-yl 1-O-icosyl butanedioate.

Molecular Properties

Compound Name4-O-heptan-3-yl 1-O-icosyl butanedioate
PubChem CID91710535
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name4-O-heptan-3-yl 1-O-icosyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)CCCC
InChIInChI=1S/C31H60O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-34-30(32)26-27-31(33)35-29(6-3)25-8-5-2/h29H,4-28H2,1-3H3
InChIKeyDFCXVTBXOMOQSO-UHFFFAOYSA-N
XLogP9.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.86
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

6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
4-O-(6-ethyloctan-3-yl) 1-O-hexyl butanedioate
CID 91701996
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
CID 91702759
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
dioctan-3-yl butanedioate
CID 22101652
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486

Frequently Asked Questions

What is the IUPAC name of 4-O-heptan-3-yl 1-O-icosyl butanedioate?
The IUPAC name of 4-O-heptan-3-yl 1-O-icosyl butanedioate (CID 91710535) is 4-O-heptan-3-yl 1-O-icosyl butanedioate.
What is the SMILES notation for 4-O-heptan-3-yl 1-O-icosyl butanedioate?
The canonical SMILES for 4-O-heptan-3-yl 1-O-icosyl butanedioate is CCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)CCCC.
What is the InChIKey of 4-O-heptan-3-yl 1-O-icosyl butanedioate?
The InChIKey is DFCXVTBXOMOQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-34-30(32)26-27-31(33)35-29(6-3)25-8-5-2/h29H,4-28H2,1-3H3.
What are the key properties of 4-O-heptan-3-yl 1-O-icosyl butanedioate?
4-O-heptan-3-yl 1-O-icosyl butanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.86, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-heptan-3-yl 1-O-icosyl butanedioate is sourced from PubChem (CID 91710535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).