4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]

C31H54 — CID 123231886

IUPAC4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]
SMILESC=C(CC)C(C)C12CC(C)C3C(CC(C1)C21C(C)C1C)C3(CC)CC(C(C)C)C(C)C
InChIInChI=1S/C31H54/c1-12-20(7)22(9)30-15-21(8)28-27(14-25(16-30)31(30)23(10)24(31)11)29(28,13-2)17-26(18(3)4)19(5)6/h18-19,21-28H,7,12-17H2,1-6,8-11H3
InChIKeyXYPVEEUNHYVRPP-UHFFFAOYSA-N
MW426.77 g/mol
LogP9.26
Rot. Bonds8

About 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]

4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane] (PubChem CID 123231886) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane].

Molecular Properties

Compound Name4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]
PubChem CID123231886
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Name4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]
SMILESC=C(CC)C(C)C12CC(C)C3C(CC(C1)C21C(C)C1C)C3(CC)CC(C(C)C)C(C)C
InChIInChI=1S/C31H54/c1-12-20(7)22(9)30-15-21(8)28-27(14-25(16-30)31(30)23(10)24(31)11)29(28,13-2)17-26(18(3)4)19(5)6/h18-19,21-28H,7,12-17H2,1-6,8-11H3
InChIKeyXYPVEEUNHYVRPP-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane] with MolForge

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Related Compounds

4-[3,4-Dimethyl-3-(1-methylcyclopropyl)pentyl]-8-[[2-ethyl-1-(6-methyloct-7-en-2-yl)cyclobutyl]methyl]-1,3,9-trimethyltricyclo[7.1.0.02,4]decane
CID 90758965
2,2-Dimethyl-1-(2-methylpropyl)-4-oct-1-en-2-ylbicyclo[1.1.0]butane
CID 91125535
12-Ethyl-8-(3-ethyl-1,7-dimethyl-9-bicyclo[6.1.0]nonanyl)pentacyclo[6.6.1.02,4.03,5.09,11]pentadec-11-ene
CID 91146204
7-[2-[3-(1,3-Dimethyl-7-methylidene-4-propyl-9-bicyclo[6.1.0]nonanyl)propyl]cyclopropyl]tetraspiro[2.0.0.0.26.15.14.13]undecane
CID 91225068
1,5-Dimethyl-6-(2-methylprop-2-enyl)-2-[1-[2-[3-(2-pentan-2-ylcyclopropyl)butan-2-yl]cyclopropyl]ethyl]spiro[2.3]hexane
CID 91246238
2-(4,4-Dimethylpent-1-en-2-yl)-4-(3-methyl-2-propylpentyl)bicyclo[1.1.0]butane
CID 91369955
1-Methyl-2-methylidene-4-(3,4,5-trimethyl-3-prop-1-en-2-yloctan-2-yl)bicyclo[1.1.0]butane
CID 123170910
4-(2,4-Dimethylpent-1-en-3-yl)-2,2-dimethyl-1-(2-methyl-3-propylhexyl)bicyclo[1.1.0]butane
CID 123283372
1-[3-[2-(2,4-Dimethylpent-1-en-3-yl)-1,3-dimethylcyclopropyl]butan-2-yl]-3-[(2-ethylcyclopropyl)methyl]cyclobutane
CID 123324092
10-Butan-2-yl-2-ethyl-3,3,7,14-tetramethyl-5-methylidenetetracyclo[7.5.3.01,12.015,17]heptadecane
CID 123419087
6-[5-(1-Buta-1,2,3-trienyl-2-but-1-en-2-ylcyclopropyl)-4-methylpentyl]-2-prop-1-enylidenespiro[2.3]hexane
CID 123638219
2'-(2,3-Dimethylpent-1-en-3-yl)-1,3'-dimethyl-4-(5,7,9,10,10-pentamethyl-3-methylideneundecyl)spiro[bicyclo[1.1.0]butane-2,1'-cyclopropane]
CID 123706925

Frequently Asked Questions

What is the IUPAC name of 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]?
The IUPAC name of 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane] (CID 123231886) is 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane].
What is the SMILES notation for 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]?
The canonical SMILES for 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane] is C=C(CC)C(C)C12CC(C)C3C(CC(C1)C21C(C)C1C)C3(CC)CC(C(C)C)C(C)C.
What is the InChIKey of 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]?
The InChIKey is XYPVEEUNHYVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54/c1-12-20(7)22(9)30-15-21(8)28-27(14-25(16-30)31(30)23(10)24(31)11)29(28,13-2)17-26(18(3)4)19(5)6/h18-19,21-28H,7,12-17H2,1-6,8-11H3.
What are the key properties of 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane]?
4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane] has a molecular weight of 426.77 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-ethyl-2,3,6'-trimethyl-8'-(3-methylidenepentan-2-yl)-4'-(3-methyl-2-propan-2-ylbutyl)spiro[cyclopropane-1,9'-tricyclo[6.1.1.03,5]decane] is sourced from PubChem (CID 123231886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).