1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate

C17H32O4 — CID 91702208

IUPAC1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC(CC)CCC
InChIInChI=1S/C17H32O4/c1-5-8-9-11-14(4)20-16(18)12-13-17(19)21-15(7-3)10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyNNSLEMUGIHOYRI-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.40
Rot. Bonds12

About 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate

1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate (PubChem CID 91702208) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate.

Molecular Properties

Compound Name1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
PubChem CID91702208
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC(CC)CCC
InChIInChI=1S/C17H32O4/c1-5-8-9-11-14(4)20-16(18)12-13-17(19)21-15(7-3)10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyNNSLEMUGIHOYRI-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.40
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-decan-2-yl 4-O-heptan-4-yl butanedioate
CID 91702293
1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
CID 91707800
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
dioctan-3-yl butanedioate
CID 22101652
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
sodium 4-octan-3-yloxy-4-oxobutanoate
CID 23707009

Frequently Asked Questions

What is the IUPAC name of 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate?
The IUPAC name of 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate (CID 91702208) is 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate.
What is the SMILES notation for 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate?
The canonical SMILES for 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate is CCCCCC(C)OC(=O)CCC(=O)OC(CC)CCC.
What is the InChIKey of 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate?
The InChIKey is NNSLEMUGIHOYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-8-9-11-14(4)20-16(18)12-13-17(19)21-15(7-3)10-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate?
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate is sourced from PubChem (CID 91702208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).