1-O-heptadecyl 5-O-pent-4-enyl pentanedioate

C27H50O4 — CID 91706418

IUPAC1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-31-27(29)23-21-22-26(28)30-24-19-6-4-2/h4H,2-3,5-25H2,1H3
InChIKeyRUQNILNNMQUGBO-UHFFFAOYSA-N
MW438.69 g/mol
LogP8.08
Rot. Bonds24

About 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate

1-O-heptadecyl 5-O-pent-4-enyl pentanedioate (PubChem CID 91706418) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
PubChem CID91706418
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-31-27(29)23-21-22-26(28)30-24-19-6-4-2/h4H,2-3,5-25H2,1H3
InChIKeyRUQNILNNMQUGBO-UHFFFAOYSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.08
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

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
ethane;hexyl dec-9-enoate
CID 142461660
5-O-pent-4-enyl 1-O-propyl pentanedioate
CID 91706414
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
but-3-enyl heptanoate
CID 539056
bis(pent-4-enyl) decanedioate
CID 91694638
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate?
The IUPAC name of 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate (CID 91706418) is 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate.
What is the SMILES notation for 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate?
The canonical SMILES for 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate is C=CCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate?
The InChIKey is RUQNILNNMQUGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-31-27(29)23-21-22-26(28)30-24-19-6-4-2/h4H,2-3,5-25H2,1H3.
What are the key properties of 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate?
1-O-heptadecyl 5-O-pent-4-enyl pentanedioate has a molecular weight of 438.69 g/mol, XLogP of 8.08, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 5-O-pent-4-enyl pentanedioate is sourced from PubChem (CID 91706418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).