7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane

C30H54 — CID 155751433

IUPAC7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane
SMILESC=C(CC)C1CCCCC2C3CCC4CC(C)CCC4(CC)C3CCC12C.CCC
InChIInChI=1S/C27H46.C3H8/c1-6-20(4)23-10-8-9-11-24-22-13-12-21-18-19(3)14-17-27(21,7-2)25(22)15-16-26(23,24)5;1-3-2/h19,21-25H,4,6-18H2,1-3,5H3;3H2,1-2H3
InChIKeyQBQFWVRSHGTTCX-UHFFFAOYSA-N
MW414.76 g/mol
LogP9.83
Rot. Bonds3

About 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane

7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane (PubChem CID 155751433) has the molecular formula C30H54 and a molecular weight of 414.76 g/mol. Its IUPAC name is 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane.

Molecular Properties

Compound Name7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane
PubChem CID155751433
Molecular FormulaC30H54
Molecular Weight414.76 g/mol
Exact Mass414.42
IUPAC Name7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane
SMILESC=C(CC)C1CCCCC2C3CCC4CC(C)CCC4(CC)C3CCC12C.CCC
InChIInChI=1S/C27H46.C3H8/c1-6-20(4)23-10-8-9-11-24-22-13-12-21-18-19(3)14-17-27(21,7-2)25(22)15-16-26(23,24)5;1-3-2/h19,21-25H,4,6-18H2,1-3,5H3;3H2,1-2H3
InChIKeyQBQFWVRSHGTTCX-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane with MolForge

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Related Compounds

2-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-ol;propane
CID 142612901
12-ethyl-8,15,15-trimethyl-7-prop-1-en-2-yltetracyclo[9.8.0.02,8.012,17]nonadecane
CID 155751294
10-ethyl-N-methoxy-N,3,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 142612997
(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-(2-methylphenyl)methanone
CID 142612770
1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 142612776
2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 142612952
10-ethyl-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 155733298
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
2-(2,5,5,17-tetramethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)prop-2-enylphosphane
CID 155751131
1-[3,13-dimethyl-10-(propan-2-yloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145142734
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010

Frequently Asked Questions

What is the IUPAC name of 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane?
The IUPAC name of 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane (CID 155751433) is 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane.
What is the SMILES notation for 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane?
The canonical SMILES for 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane is C=C(CC)C1CCCCC2C3CCC4CC(C)CCC4(CC)C3CCC12C.CCC.
What is the InChIKey of 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane?
The InChIKey is QBQFWVRSHGTTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46.C3H8/c1-6-20(4)23-10-8-9-11-24-22-13-12-21-18-19(3)14-17-27(21,7-2)25(22)15-16-26(23,24)5;1-3-2/h19,21-25H,4,6-18H2,1-3,5H3;3H2,1-2H3.
What are the key properties of 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane?
7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane has a molecular weight of 414.76 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane is sourced from PubChem (CID 155751433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).