methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate

C30H55BrO4 — CID 174552627

IUPACmethyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate
SMILESC=CCCCCCCCCCCC(C)(Br)C(=O)OCCCCCCCCCC=C.CCC(=O)OC
InChIInChI=1S/C26H47BrO2.C4H8O2/c1-4-6-8-10-12-14-15-17-19-21-23-26(3,27)25(28)29-24-22-20-18-16-13-11-9-7-5-2;1-3-4(5)6-2/h4-5H,1-2,6-24H2,3H3;3H2,1-2H3
InChIKeyVUWUVFXXVIZFEE-UHFFFAOYSA-N
MW559.67 g/mol
LogP9.65
Rot. Bonds23

About methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate

methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate (PubChem CID 174552627) has the molecular formula C30H55BrO4 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate.

Molecular Properties

Compound Namemethyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate
PubChem CID174552627
Molecular FormulaC30H55BrO4
Molecular Weight559.67 g/mol
Exact Mass558.33
IUPAC Namemethyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate
SMILESC=CCCCCCCCCCCC(C)(Br)C(=O)OCCCCCCCCCC=C.CCC(=O)OC
InChIInChI=1S/C26H47BrO2.C4H8O2/c1-4-6-8-10-12-14-15-17-19-21-23-26(3,27)25(28)29-24-22-20-18-16-13-11-9-7-5-2;1-3-4(5)6-2/h4-5H,1-2,6-24H2,3H3;3H2,1-2H3
InChIKeyVUWUVFXXVIZFEE-UHFFFAOYSA-N
XLogP9.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hex-5-enyl 2-bromo-2-methylbutanoate
CID 141237616
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
methyl 2-fluoro-2-methylnon-8-enoate
CID 146260741
2-bromo-2-methylhept-6-enoic acid
CID 14195750
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
ethyl hex-5-enyl carbonate
CID 45140691
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
methyl (2S)-2-(dimethylamino)-2-methylnon-8-enoate
CID 58307948
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961
pent-4-enyl 2-iodo-2-methylpropanoate
CID 11129735

Frequently Asked Questions

What is the IUPAC name of methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate?
The IUPAC name of methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate (CID 174552627) is methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate.
What is the SMILES notation for methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate?
The canonical SMILES for methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate is C=CCCCCCCCCCCC(C)(Br)C(=O)OCCCCCCCCCC=C.CCC(=O)OC.
What is the InChIKey of methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate?
The InChIKey is VUWUVFXXVIZFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47BrO2.C4H8O2/c1-4-6-8-10-12-14-15-17-19-21-23-26(3,27)25(28)29-24-22-20-18-16-13-11-9-7-5-2;1-3-4(5)6-2/h4-5H,1-2,6-24H2,3H3;3H2,1-2H3.
What are the key properties of methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate?
methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate has a molecular weight of 559.67 g/mol, XLogP of 9.65, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate is sourced from PubChem (CID 174552627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).