6-O-heptan-2-yl 1-O-undecyl hexanedioate

C24H46O4 — CID 87947854

IUPAC6-O-heptan-2-yl 1-O-undecyl hexanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCCC
InChIInChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-17-21-27-23(25)19-15-16-20-24(26)28-22(3)18-14-7-5-2/h22H,4-21H2,1-3H3
InChIKeySKDNOTCKNDLTSC-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds20

About 6-O-heptan-2-yl 1-O-undecyl hexanedioate

6-O-heptan-2-yl 1-O-undecyl hexanedioate (PubChem CID 87947854) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 6-O-heptan-2-yl 1-O-undecyl hexanedioate.

Molecular Properties

Compound Name6-O-heptan-2-yl 1-O-undecyl hexanedioate
PubChem CID87947854
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name6-O-heptan-2-yl 1-O-undecyl hexanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCCC
InChIInChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-17-21-27-23(25)19-15-16-20-24(26)28-22(3)18-14-7-5-2/h22H,4-21H2,1-3H3
InChIKeySKDNOTCKNDLTSC-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
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-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-hexanoyloxyhexyl hexanoate
CID 102240365
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127

Frequently Asked Questions

What is the IUPAC name of 6-O-heptan-2-yl 1-O-undecyl hexanedioate?
The IUPAC name of 6-O-heptan-2-yl 1-O-undecyl hexanedioate (CID 87947854) is 6-O-heptan-2-yl 1-O-undecyl hexanedioate.
What is the SMILES notation for 6-O-heptan-2-yl 1-O-undecyl hexanedioate?
The canonical SMILES for 6-O-heptan-2-yl 1-O-undecyl hexanedioate is CCCCCCCCCCCOC(=O)CCCCC(=O)OC(C)CCCCC.
What is the InChIKey of 6-O-heptan-2-yl 1-O-undecyl hexanedioate?
The InChIKey is SKDNOTCKNDLTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-17-21-27-23(25)19-15-16-20-24(26)28-22(3)18-14-7-5-2/h22H,4-21H2,1-3H3.
What are the key properties of 6-O-heptan-2-yl 1-O-undecyl hexanedioate?
6-O-heptan-2-yl 1-O-undecyl hexanedioate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-heptan-2-yl 1-O-undecyl hexanedioate is sourced from PubChem (CID 87947854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).