octyl 2-butylpentadec-2-enoate

C27H52O2 — CID 57047688

IUPACoctyl 2-butylpentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-7-10-12-14-15-16-17-18-19-21-24-26(23-9-6-3)27(28)29-25-22-20-13-11-8-5-2/h24H,4-23,25H2,1-3H3
InChIKeyXKRAOHYGDOSRHL-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds22

About octyl 2-butylpentadec-2-enoate

octyl 2-butylpentadec-2-enoate (PubChem CID 57047688) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is octyl 2-butylpentadec-2-enoate.

Molecular Properties

Compound Nameoctyl 2-butylpentadec-2-enoate
PubChem CID57047688
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Nameoctyl 2-butylpentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O2/c1-4-7-10-12-14-15-16-17-18-19-21-24-26(23-9-6-3)27(28)29-25-22-20-13-11-8-5-2/h24H,4-23,25H2,1-3H3
InChIKeyXKRAOHYGDOSRHL-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

dodecyl 2-pentylidenedecanoate
CID 173439479
octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)
CID 88771255
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
octadecyl 2-ethylideneicosanoate
CID 174753193
ditridecyl oxalate
CID 18377796
heptyl 2-ethylidenepentanoate
CID 175046581
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288

Frequently Asked Questions

What is the IUPAC name of octyl 2-butylpentadec-2-enoate?
The IUPAC name of octyl 2-butylpentadec-2-enoate (CID 57047688) is octyl 2-butylpentadec-2-enoate.
What is the SMILES notation for octyl 2-butylpentadec-2-enoate?
The canonical SMILES for octyl 2-butylpentadec-2-enoate is CCCCCCCCCCCCC=C(CCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-butylpentadec-2-enoate?
The InChIKey is XKRAOHYGDOSRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-4-7-10-12-14-15-16-17-18-19-21-24-26(23-9-6-3)27(28)29-25-22-20-13-11-8-5-2/h24H,4-23,25H2,1-3H3.
What are the key properties of octyl 2-butylpentadec-2-enoate?
octyl 2-butylpentadec-2-enoate 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 octyl 2-butylpentadec-2-enoate is sourced from PubChem (CID 57047688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).