ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

C43H86O2 — CID 144515173

IUPACethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCC(C)CCCCCCC)OC2CCCC2O1
InChIInChI=1S/C41H80O2.C2H6/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-25-29-36-41(42-39-34-31-35-40(39)43-41)37-30-26-22-20-24-28-33-38(3)32-27-23-9-7-5-2;1-2/h38-40H,4-37H2,1-3H3;1-2H3
InChIKeyUSNFMLHPEASDPN-UHFFFAOYSA-N
MW635.16 g/mol
LogP15.45
Rot. Bonds32

About ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 144515173) has the molecular formula C43H86O2 and a molecular weight of 635.16 g/mol. Its IUPAC name is ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Nameethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID144515173
Molecular FormulaC43H86O2
Molecular Weight635.16 g/mol
Exact Mass634.66
IUPAC Nameethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCC.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCC(C)CCCCCCC)OC2CCCC2O1
InChIInChI=1S/C41H80O2.C2H6/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-25-29-36-41(42-39-34-31-35-40(39)43-41)37-30-26-22-20-24-28-33-38(3)32-27-23-9-7-5-2;1-2/h38-40H,4-37H2,1-3H3;1-2H3
InChIKeyUSNFMLHPEASDPN-UHFFFAOYSA-N
XLogP15.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole with MolForge

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Related Compounds

2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methyloctacosane
CID 22223942
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379

Frequently Asked Questions

What is the IUPAC name of ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (CID 144515173) is ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is CC.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCC(C)CCCCCCC)OC2CCCC2O1.
What is the InChIKey of ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is USNFMLHPEASDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O2.C2H6/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-25-29-36-41(42-39-34-31-35-40(39)43-41)37-30-26-22-20-24-28-33-38(3)32-27-23-9-7-5-2;1-2/h38-40H,4-37H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 635.16 g/mol, XLogP of 15.45, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 144515173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).