3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)

C40H76 — CID 142091883

IUPAC3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)
SMILESC=C(C)C1C2CC(C1C(=C)C)C1C(CC)CC(CC)C21.CC.CC.CCC1(C)CCCC1.CCC1(C)CCCC1
InChIInChI=1S/C20H32.2C8H16.2C2H6/c1-7-13-9-14(8-2)20-16-10-15(19(13)20)17(11(3)4)18(16)12(5)6;2*1-3-8(2)6-4-5-7-8;2*1-2/h13-20H,3,5,7-10H2,1-2,4,6H3;2*3-7H2,1-2H3;2*1-2H3
InChIKeyCIZZVMACWCXOQI-UHFFFAOYSA-N
MW557.05 g/mol
LogP13.72
Rot. Bonds6

About 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)

3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane) (PubChem CID 142091883) has the molecular formula C40H76 and a molecular weight of 557.05 g/mol. Its IUPAC name is 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane).

Molecular Properties

Compound Name3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)
PubChem CID142091883
Molecular FormulaC40H76
Molecular Weight557.05 g/mol
Exact Mass556.59
IUPAC Name3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)
SMILESC=C(C)C1C2CC(C1C(=C)C)C1C(CC)CC(CC)C21.CC.CC.CCC1(C)CCCC1.CCC1(C)CCCC1
InChIInChI=1S/C20H32.2C8H16.2C2H6/c1-7-13-9-14(8-2)20-16-10-15(19(13)20)17(11(3)4)18(16)12(5)6;2*1-3-8(2)6-4-5-7-8;2*1-2/h13-20H,3,5,7-10H2,1-2,4,6H3;2*3-7H2,1-2H3;2*1-2H3
InChIKeyCIZZVMACWCXOQI-UHFFFAOYSA-N
XLogP13.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-methylcyclopentane;3-ethyl-2-pentan-3-yl-5-prop-1-en-2-ylbicyclo[2.2.1]heptane
CID 142091876
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 21351612
1-ethyl-1-methylcyclohexane;molecular hydrogen
CID 143091347
2-prop-1-en-2-ylbicyclo[1.1.0]butane
CID 91290085
5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane
CID 59460136
3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 21351604
ethane;16-ethyl-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142955318
9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one
CID 21351580
1,4-diethyl-1-methylcyclohexane;ethane
CID 144637328
6-ethyl-8-methyltricyclo[3.3.0.02,4]octane
CID 123992572
3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 54298595
2-methyl-5-prop-1-en-2-ylbicyclo[2.1.0]pentane
CID 123505655

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)?
The IUPAC name of 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane) (CID 142091883) is 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane).
What is the SMILES notation for 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)?
The canonical SMILES for 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane) is C=C(C)C1C2CC(C1C(=C)C)C1C(CC)CC(CC)C21.CC.CC.CCC1(C)CCCC1.CCC1(C)CCCC1.
What is the InChIKey of 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)?
The InChIKey is CIZZVMACWCXOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32.2C8H16.2C2H6/c1-7-13-9-14(8-2)20-16-10-15(19(13)20)17(11(3)4)18(16)12(5)6;2*1-3-8(2)6-4-5-7-8;2*1-2/h13-20H,3,5,7-10H2,1-2,4,6H3;2*3-7H2,1-2H3;2*1-2H3.
What are the key properties of 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane)?
3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane) has a molecular weight of 557.05 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-8,9-bis(prop-1-en-2-yl)tricyclo[5.2.1.02,6]decane;ethane;bis(1-ethyl-1-methylcyclopentane) is sourced from PubChem (CID 142091883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).