ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene

C23H38 — CID 144601044

IUPACethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene
SMILESC/C=C\CCC1CC=C2CCC3CCCC4CCC1C2C34.CC
InChIInChI=1S/C21H32.C2H6/c1-2-3-4-6-15-9-10-18-12-11-16-7-5-8-17-13-14-19(15)21(18)20(16)17;1-2/h2-3,10,15-17,19-21H,4-9,11-14H2,1H3;1-2H3/b3-2-;
InChIKeyQKYRADRYZDFZLU-OLGQORCHSA-N
MW314.56 g/mol
LogP7.17
Rot. Bonds3

About ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene

ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene (PubChem CID 144601044) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene.

Molecular Properties

Compound Nameethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene
PubChem CID144601044
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Nameethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene
SMILESC/C=C\CCC1CC=C2CCC3CCCC4CCC1C2C34.CC
InChIInChI=1S/C21H32.C2H6/c1-2-3-4-6-15-9-10-18-12-11-16-7-5-8-17-13-14-19(15)21(18)20(16)17;1-2/h2-3,10,15-17,19-21H,4-9,11-14H2,1H3;1-2H3/b3-2-;
InChIKeyQKYRADRYZDFZLU-OLGQORCHSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 57.17
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

1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol
CID 71335081
4,5,5a,6,7,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyren-1-one
CID 57353582
1-(4-ethenylcyclohexyl)-4-[(E)-pent-3-enyl]cycloheptane
CID 142082200
methane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 145124798
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67740179
2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-pent-3-enyl-1,3-dioxane
CID 54334191
ethane;3-ethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142828640
2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044810
(1S,7R,8S,8aR)-7-butyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,8-diol
CID 15353120
4-hex-4-enyl-1-methylcyclohexene
CID 173420371
1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
CID 54434851
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 90851884

Frequently Asked Questions

What is the IUPAC name of ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene?
The IUPAC name of ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene (CID 144601044) is ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene.
What is the SMILES notation for ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene?
The canonical SMILES for ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene is C/C=C\CCC1CC=C2CCC3CCCC4CCC1C2C34.CC.
What is the InChIKey of ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene?
The InChIKey is QKYRADRYZDFZLU-OLGQORCHSA-N. The full InChI is InChI=1S/C21H32.C2H6/c1-2-3-4-6-15-9-10-18-12-11-16-7-5-8-17-13-14-19(15)21(18)20(16)17;1-2/h2-3,10,15-17,19-21H,4-9,11-14H2,1H3;1-2H3/b3-2-;.
What are the key properties of ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene?
ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene has a molecular weight of 314.56 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(Z)-pent-3-enyl]-1,2,3,3a,4,5,5a,6,7,9,10,10a,10b,10c-tetradecahydropyrene is sourced from PubChem (CID 144601044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).