1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate

C18H30O4 — CID 91706682

IUPAC1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C18H30O4/c1-5-8-9-12-15(4)21-17(19)13-10-14-18(20)22-16(7-3)11-6-2/h6-7,15-16H,2-3,5,8-14H2,1,4H3
InChIKeyFJDNFFNUHAKPIH-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.34
Rot. Bonds13

About 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate

1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate (PubChem CID 91706682) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate
PubChem CID91706682
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C18H30O4/c1-5-8-9-12-15(4)21-17(19)13-10-14-18(20)22-16(7-3)11-6-2/h6-7,15-16H,2-3,5,8-14H2,1,4H3
InChIKeyFJDNFFNUHAKPIH-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Octen-3-yl butyrate
CID 27892
(R)-oct-1-en-3-yl butyrate
CID 24884436
Glutaric acid, hexa-1,5-dien-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734353
Glutaric acid, oct-1-en-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736588
Glutaric acid, oct-1-en-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742888
Glutaric acid, di(but-3-en-2-yl) ester
CID 91705687
Methyl 5-acetyloxyhept-6-enoate
CID 12813429
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-en-1-yl ester
CID 91694911
Glutaric acid, hexa-1,5-dien-3-yl 3-methylbut-2-en-1-yl ester
CID 91695118
Glutaric acid, di(hexa-1,5-dien-3-yl) ester
CID 91697716
Glutaric acid, dodec-2-en-1-yl 2-decyl ester
CID 91705496
Glutaric acid, dodec-2-en-1-yl 3-hexyl ester
CID 91705498

Frequently Asked Questions

What is the IUPAC name of 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The IUPAC name of 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate (CID 91706682) is 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate.
What is the SMILES notation for 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The canonical SMILES for 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OC(C)CCCCC.
What is the InChIKey of 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The InChIKey is FJDNFFNUHAKPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-8-9-12-15(4)21-17(19)13-10-14-18(20)22-16(7-3)11-6-2/h6-7,15-16H,2-3,5,8-14H2,1,4H3.
What are the key properties of 1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
1-O-heptan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate has a molecular weight of 310.43 g/mol, XLogP of 4.34, 13 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 5-O-hexa-1,5-dien-3-yl pentanedioate is sourced from PubChem (CID 91706682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).