bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate

C49H86O3 — CID 174421880

IUPACbis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate
SMILESCC=CCCCCC(OC(=O)OC(CCCCC=CC)C(C)(CCCCC=CC)CCCCC=CC)C(C)(CCCCC=CC)CCCCC=CC
InChIInChI=1S/C49H86O3/c1-9-15-21-27-33-39-45(48(7,41-35-29-23-17-11-3)42-36-30-24-18-12-4)51-47(50)52-46(40-34-28-22-16-10-2)49(8,43-37-31-25-19-13-5)44-38-32-26-20-14-6/h9-20,45-46H,21-44H2,1-8H3
InChIKeyPRBOIEAFVXYIMF-UHFFFAOYSA-N
MW723.22 g/mol
LogP16.71
Rot. Bonds34

About bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate

bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate (PubChem CID 174421880) has the molecular formula C49H86O3 and a molecular weight of 723.22 g/mol. Its IUPAC name is bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate.

Molecular Properties

Compound Namebis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate
PubChem CID174421880
Molecular FormulaC49H86O3
Molecular Weight723.22 g/mol
Exact Mass722.66
IUPAC Namebis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate
SMILESCC=CCCCCC(OC(=O)OC(CCCCC=CC)C(C)(CCCCC=CC)CCCCC=CC)C(C)(CCCCC=CC)CCCCC=CC
InChIInChI=1S/C49H86O3/c1-9-15-21-27-33-39-45(48(7,41-35-29-23-17-11-3)42-36-30-24-18-12-4)51-47(50)52-46(40-34-28-22-16-10-2)49(8,43-37-31-25-19-13-5)44-38-32-26-20-14-6/h9-20,45-46H,21-44H2,1-8H3
InChIKeyPRBOIEAFVXYIMF-UHFFFAOYSA-N
XLogP16.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.22
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate
CID 156587701
tert-butyl 2-ethylnon-7-enoate
CID 141062972
2-ethylnon-7-enoic acid
CID 143730555
tert-butyl 2-propylnon-7-enoate
CID 175432336
tert-butyl 2-butylnon-7-enoate
CID 175548594
2-methyldec-8-en-2-ol
CID 173164582
(E)-2-methylnon-7-enoic acid
CID 146276957
methyl 2-hydroxynon-7-enoate
CID 174951133
(2Z,19Z)-henicosa-2,19-dien-11-one
CID 170029762
2-methylnon-7-enamide
CID 142782091
1-hydroxyethyl (Z)-hept-5-enoate
CID 142426639
2-[(E)-dodec-10-enyl]butanedioic acid
CID 101277909

Frequently Asked Questions

What is the IUPAC name of bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate?
The IUPAC name of bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate (CID 174421880) is bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate.
What is the SMILES notation for bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate?
The canonical SMILES for bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate is CC=CCCCCC(OC(=O)OC(CCCCC=CC)C(C)(CCCCC=CC)CCCCC=CC)C(C)(CCCCC=CC)CCCCC=CC.
What is the InChIKey of bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate?
The InChIKey is PRBOIEAFVXYIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86O3/c1-9-15-21-27-33-39-45(48(7,41-35-29-23-17-11-3)42-36-30-24-18-12-4)51-47(50)52-46(40-34-28-22-16-10-2)49(8,43-37-31-25-19-13-5)44-38-32-26-20-14-6/h9-20,45-46H,21-44H2,1-8H3.
What are the key properties of bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate?
bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate has a molecular weight of 723.22 g/mol, XLogP of 16.71, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-hept-5-enyl-9-methylhexadeca-2,14-dien-8-yl) carbonate is sourced from PubChem (CID 174421880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).