heptyl 2,3-dibutyldec-2-enoate

C25H48O2 — CID 175495412

IUPACheptyl 2,3-dibutyldec-2-enoate
SMILESCCCCCCCOC(=O)C(CCCC)=C(CCCC)CCCCCCC
InChIInChI=1S/C25H48O2/c1-5-9-13-15-17-20-23(19-11-7-3)24(21-12-8-4)25(26)27-22-18-16-14-10-6-2/h5-22H2,1-4H3
InChIKeyINNNUTDEFFGSLA-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.54
Rot. Bonds19

About heptyl 2,3-dibutyldec-2-enoate

heptyl 2,3-dibutyldec-2-enoate (PubChem CID 175495412) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is heptyl 2,3-dibutyldec-2-enoate.

Molecular Properties

Compound Nameheptyl 2,3-dibutyldec-2-enoate
PubChem CID175495412
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Nameheptyl 2,3-dibutyldec-2-enoate
SMILESCCCCCCCOC(=O)C(CCCC)=C(CCCC)CCCCCCC
InChIInChI=1S/C25H48O2/c1-5-9-13-15-17-20-23(19-11-7-3)24(21-12-8-4)25(26)27-22-18-16-14-10-6-2/h5-22H2,1-4H3
InChIKeyINNNUTDEFFGSLA-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796

Frequently Asked Questions

What is the IUPAC name of heptyl 2,3-dibutyldec-2-enoate?
The IUPAC name of heptyl 2,3-dibutyldec-2-enoate (CID 175495412) is heptyl 2,3-dibutyldec-2-enoate.
What is the SMILES notation for heptyl 2,3-dibutyldec-2-enoate?
The canonical SMILES for heptyl 2,3-dibutyldec-2-enoate is CCCCCCCOC(=O)C(CCCC)=C(CCCC)CCCCCCC.
What is the InChIKey of heptyl 2,3-dibutyldec-2-enoate?
The InChIKey is INNNUTDEFFGSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-5-9-13-15-17-20-23(19-11-7-3)24(21-12-8-4)25(26)27-22-18-16-14-10-6-2/h5-22H2,1-4H3.
What are the key properties of heptyl 2,3-dibutyldec-2-enoate?
heptyl 2,3-dibutyldec-2-enoate has a molecular weight of 380.66 g/mol, XLogP of 8.54, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,3-dibutyldec-2-enoate is sourced from PubChem (CID 175495412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).