5-O-heptan-4-yl 1-O-octadecyl pentanedioate

C30H58O4 — CID 91707752

IUPAC5-O-heptan-4-yl 1-O-octadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CCC)CCC
InChIInChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-29(31)25-22-26-30(32)34-28(23-5-2)24-6-3/h28H,4-27H2,1-3H3
InChIKeyBOOWZNJDPMPBOR-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.47
Rot. Bonds26

About 5-O-heptan-4-yl 1-O-octadecyl pentanedioate

5-O-heptan-4-yl 1-O-octadecyl pentanedioate (PubChem CID 91707752) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 5-O-heptan-4-yl 1-O-octadecyl pentanedioate.

Molecular Properties

Compound Name5-O-heptan-4-yl 1-O-octadecyl pentanedioate
PubChem CID91707752
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name5-O-heptan-4-yl 1-O-octadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CCC)CCC
InChIInChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-29(31)25-22-26-30(32)34-28(23-5-2)24-6-3/h28H,4-27H2,1-3H3
InChIKeyBOOWZNJDPMPBOR-UHFFFAOYSA-N
XLogP9.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.47
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

5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
CID 91706307
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160

Frequently Asked Questions

What is the IUPAC name of 5-O-heptan-4-yl 1-O-octadecyl pentanedioate?
The IUPAC name of 5-O-heptan-4-yl 1-O-octadecyl pentanedioate (CID 91707752) is 5-O-heptan-4-yl 1-O-octadecyl pentanedioate.
What is the SMILES notation for 5-O-heptan-4-yl 1-O-octadecyl pentanedioate?
The canonical SMILES for 5-O-heptan-4-yl 1-O-octadecyl pentanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CCC)CCC.
What is the InChIKey of 5-O-heptan-4-yl 1-O-octadecyl pentanedioate?
The InChIKey is BOOWZNJDPMPBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-29(31)25-22-26-30(32)34-28(23-5-2)24-6-3/h28H,4-27H2,1-3H3.
What are the key properties of 5-O-heptan-4-yl 1-O-octadecyl pentanedioate?
5-O-heptan-4-yl 1-O-octadecyl pentanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.47, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptan-4-yl 1-O-octadecyl pentanedioate is sourced from PubChem (CID 91707752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).