dodecyl 2-pentylidenedecanoate

C27H52O2 — CID 173439479

IUPACdodecyl 2-pentylidenedecanoate
SMILESCCCCC=C(CCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-7-10-12-14-15-16-17-19-22-25-29-27(28)26(23-20-9-6-3)24-21-18-13-11-8-5-2/h23H,4-22,24-25H2,1-3H3
InChIKeySVWHYCSVTNDCJG-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds22

About dodecyl 2-pentylidenedecanoate

dodecyl 2-pentylidenedecanoate (PubChem CID 173439479) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is dodecyl 2-pentylidenedecanoate.

Molecular Properties

Compound Namedodecyl 2-pentylidenedecanoate
PubChem CID173439479
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Namedodecyl 2-pentylidenedecanoate
SMILESCCCCC=C(CCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-7-10-12-14-15-16-17-19-22-25-29-27(28)26(23-20-9-6-3)24-21-18-13-11-8-5-2/h23H,4-22,24-25H2,1-3H3
InChIKeySVWHYCSVTNDCJG-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
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

octyl 2-butylpentadec-2-enoate
CID 57047688
octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)
CID 88771255
octadecyl 2-ethylideneicosanoate
CID 174753193
methyl 2-pentylidenehexadecanoate
CID 174821215
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
heptyl 2-methylundec-2-enoate
CID 174231744
propyl 2-ethyldodec-2-enoate
CID 175495341
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
2-decoxycarbonyloct-1-enyl tetradecanoate
CID 174660298

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-pentylidenedecanoate?
The IUPAC name of dodecyl 2-pentylidenedecanoate (CID 173439479) is dodecyl 2-pentylidenedecanoate.
What is the SMILES notation for dodecyl 2-pentylidenedecanoate?
The canonical SMILES for dodecyl 2-pentylidenedecanoate is CCCCC=C(CCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-pentylidenedecanoate?
The InChIKey is SVWHYCSVTNDCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-4-7-10-12-14-15-16-17-19-22-25-29-27(28)26(23-20-9-6-3)24-21-18-13-11-8-5-2/h23H,4-22,24-25H2,1-3H3.
What are the key properties of dodecyl 2-pentylidenedecanoate?
dodecyl 2-pentylidenedecanoate has a molecular weight of 408.71 g/mol, XLogP of 9.32, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-pentylidenedecanoate is sourced from PubChem (CID 173439479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).