bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene

C62H104O8 — CID 161446507

IUPACbis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene
SMILESCCC1CC1(CCCCCCCCCO)CCCCCCCCCO.CCC1CC1(CCCCCCCCCOCc1ccccc1)CCCCCCCCCOCc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C37H58O2.C23H46O2.2CO2/c1-2-36-31-37(36,27-19-9-5-3-7-11-21-29-38-32-34-23-15-13-16-24-34)28-20-10-6-4-8-12-22-30-39-33-35-25-17-14-18-26-35;1-2-22-21-23(22,17-13-9-5-3-7-11-15-19-24)18-14-10-6-4-8-12-16-20-25;2*2-1-3/h13-18,23-26,36H,2-12,19-22,27-33H2,1H3;22,24-25H,2-21H2,1H3;;
InChIKeyVZYRIICOUGBHBI-UHFFFAOYSA-N
MW977.51 g/mol
LogP16.54
Rot. Bonds44

About bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene

bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene (PubChem CID 161446507) has the molecular formula C62H104O8 and a molecular weight of 977.51 g/mol. Its IUPAC name is bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene.

Molecular Properties

Compound Namebis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene
PubChem CID161446507
Molecular FormulaC62H104O8
Molecular Weight977.51 g/mol
Exact Mass976.77
IUPAC Namebis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene
SMILESCCC1CC1(CCCCCCCCCO)CCCCCCCCCO.CCC1CC1(CCCCCCCCCOCc1ccccc1)CCCCCCCCCOCc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C37H58O2.C23H46O2.2CO2/c1-2-36-31-37(36,27-19-9-5-3-7-11-21-29-38-32-34-23-15-13-16-24-34)28-20-10-6-4-8-12-22-30-39-33-35-25-17-14-18-26-35;1-2-22-21-23(22,17-13-9-5-3-7-11-15-19-24)18-14-10-6-4-8-12-16-20-25;2*2-1-3/h13-18,23-26,36H,2-12,19-22,27-33H2,1H3;22,24-25H,2-21H2,1H3;;
InChIKeyVZYRIICOUGBHBI-UHFFFAOYSA-N
XLogP16.54
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.51
LogP ≤ 516.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene?
The IUPAC name of bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene (CID 161446507) is bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene.
What is the SMILES notation for bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene?
The canonical SMILES for bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene is CCC1CC1(CCCCCCCCCO)CCCCCCCCCO.CCC1CC1(CCCCCCCCCOCc1ccccc1)CCCCCCCCCOCc1ccccc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene?
The InChIKey is VZYRIICOUGBHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O2.C23H46O2.2CO2/c1-2-36-31-37(36,27-19-9-5-3-7-11-21-29-38-32-34-23-15-13-16-24-34)28-20-10-6-4-8-12-22-30-39-33-35-25-17-14-18-26-35;1-2-22-21-23(22,17-13-9-5-3-7-11-15-19-24)18-14-10-6-4-8-12-16-20-25;2*2-1-3/h13-18,23-26,36H,2-12,19-22,27-33H2,1H3;22,24-25H,2-21H2,1H3;;.
What are the key properties of bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene?
bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene has a molecular weight of 977.51 g/mol, XLogP of 16.54, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);9-[2-ethyl-1-(9-hydroxynonyl)cyclopropyl]nonan-1-ol;9-[2-ethyl-1-(9-phenylmethoxynonyl)cyclopropyl]nonoxymethylbenzene is sourced from PubChem (CID 161446507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).