bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one

C44H81BrO4 — CID 143992098

IUPACbromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one
SMILESCBr.CC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)OC1CCOC1=O
InChIInChI=1S/C41H72O4.C2H6.CH3Br/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41(43,45-39-35-38-44-40(39)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2/h11-14,17-20,39,43H,3-10,15-16,21-38H2,1-2H3;1-2H3;1H3/b13-11-,14-12-,19-17-,20-18-;;
InChIKeyJGNIBVFPZMFWPV-ODACLVRCSA-N
MW754.03 g/mol
LogP14.45
Rot. Bonds32

About bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one

bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one (PubChem CID 143992098) has the molecular formula C44H81BrO4 and a molecular weight of 754.03 g/mol. Its IUPAC name is bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one.

Molecular Properties

Compound Namebromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one
PubChem CID143992098
Molecular FormulaC44H81BrO4
Molecular Weight754.03 g/mol
Exact Mass752.53
IUPAC Namebromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one
SMILESCBr.CC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)OC1CCOC1=O
InChIInChI=1S/C41H72O4.C2H6.CH3Br/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41(43,45-39-35-38-44-40(39)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2/h11-14,17-20,39,43H,3-10,15-16,21-38H2,1-2H3;1-2H3;1H3/b13-11-,14-12-,19-17-,20-18-;;
InChIKeyJGNIBVFPZMFWPV-ODACLVRCSA-N
XLogP14.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.03
LogP ≤ 514.45
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol
CID 134314266
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(Z)-N-(2-oxooxolan-3-yl)tetradec-7-enamide
CID 90324396
(E)-N-[(3S)-2-oxooxolan-3-yl]hexadec-8-enamide
CID 11638617
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156
N-(2-oxooxolan-3-yl)tetradec-7-enehydrazide
CID 123904263
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-17,17-dimethyloctadeca-6,9-diene
CID 140816107
(6Z,9Z)-1-bromopentadeca-6,9-diene
CID 135359087
(6Z,9Z)-18-bromooctadeca-6,9-diene;ethane
CID 143991975

Frequently Asked Questions

What is the IUPAC name of bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one?
The IUPAC name of bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one (CID 143992098) is bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one.
What is the SMILES notation for bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one?
The canonical SMILES for bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one is CBr.CC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)OC1CCOC1=O.
What is the InChIKey of bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one?
The InChIKey is JGNIBVFPZMFWPV-ODACLVRCSA-N. The full InChI is InChI=1S/C41H72O4.C2H6.CH3Br/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41(43,45-39-35-38-44-40(39)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2/h11-14,17-20,39,43H,3-10,15-16,21-38H2,1-2H3;1-2H3;1H3/b13-11-,14-12-,19-17-,20-18-;;.
What are the key properties of bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one?
bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one has a molecular weight of 754.03 g/mol, XLogP of 14.45, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one is sourced from PubChem (CID 143992098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).