octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)

C33H60O6 — CID 88771255

IUPACoctyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCC=C(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O2.2C3H4O2/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;2*1-2-3(4)5/h24H,4-23,25H2,1-3H3;2*2H,1H2,(H,4,5)
InChIKeyZNCLWJAAEJTSTQ-UHFFFAOYSA-N
MW552.84 g/mol
LogP9.83
Rot. Bonds24

About octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)

octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid) (PubChem CID 88771255) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid).

Molecular Properties

Compound Nameoctyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)
PubChem CID88771255
Molecular FormulaC33H60O6
Molecular Weight552.84 g/mol
Exact Mass552.44
IUPAC Nameoctyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCC=C(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O2.2C3H4O2/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;2*1-2-3(4)5/h24H,4-23,25H2,1-3H3;2*2H,1H2,(H,4,5)
InChIKeyZNCLWJAAEJTSTQ-UHFFFAOYSA-N
XLogP9.83
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 2-butylpentadec-2-enoate
CID 57047688
dodecyl 2-pentylidenedecanoate
CID 173439479
2-hexylnon-2-enamide;prop-2-enoic acid
CID 174868257
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
heptyl 2-methylundec-2-enoate
CID 174231744
nonyl 2-methylnon-2-enoate
CID 175301846
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-ethyldodec-2-enoate
CID 175495341
icosyl 2-methyltricos-2-enoate
CID 90881383
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296

Frequently Asked Questions

What is the IUPAC name of octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)?
The IUPAC name of octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid) (CID 88771255) is octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid).
What is the SMILES notation for octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)?
The canonical SMILES for octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCC=C(CCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)?
The InChIKey is ZNCLWJAAEJTSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2.2C3H4O2/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;2*1-2-3(4)5/h24H,4-23,25H2,1-3H3;2*2H,1H2,(H,4,5).
What are the key properties of octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)?
octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid) has a molecular weight of 552.84 g/mol, XLogP of 9.83, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid) is sourced from PubChem (CID 88771255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).