1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane

C27H50 — CID 142256914

IUPAC1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane
SMILESC=C/C=C(\C)C1(C2=CC=CCC2)CC(C)CC(C)(C)C1.CC.CC.CCC
InChIInChI=1S/C20H30.C3H8.2C2H6/c1-6-10-17(3)20(18-11-8-7-9-12-18)14-16(2)13-19(4,5)15-20;1-3-2;2*1-2/h6-8,10-11,16H,1,9,12-15H2,2-5H3;3H2,1-2H3;2*1-2H3/b17-10+;;;
InChIKeySBEAWPVOVLDKGE-IAHIQKNASA-N
MW374.70 g/mol
LogP9.70
Rot. Bonds3

About 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane

1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane (PubChem CID 142256914) has the molecular formula C27H50 and a molecular weight of 374.70 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane
PubChem CID142256914
Molecular FormulaC27H50
Molecular Weight374.70 g/mol
Exact Mass374.39
IUPAC Name1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane
SMILESC=C/C=C(\C)C1(C2=CC=CCC2)CC(C)CC(C)(C)C1.CC.CC.CCC
InChIInChI=1S/C20H30.C3H8.2C2H6/c1-6-10-17(3)20(18-11-8-7-9-12-18)14-16(2)13-19(4,5)15-20;1-3-2;2*1-2/h6-8,10-11,16H,1,9,12-15H2,2-5H3;3H2,1-2H3;2*1-2H3/b17-10+;;;
InChIKeySBEAWPVOVLDKGE-IAHIQKNASA-N
XLogP9.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.70
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
CID 142474101
4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium
CID 170600539
ethane;propane;1,1,3-trimethylcyclobutane
CID 166460974
cyclohexa-1,3-dien-1-ol;ethane;propane
CID 143588772
1,1,3,5-tetramethyl-3-prop-2-enylcyclohexane
CID 149337768
1-ethenyl-1,3,3,5-tetramethylcyclohexane
CID 20692079
benzene;ethane;1-ethyl-1,3,3,5-tetramethylcyclohexane
CID 158757450
(1R)-1-ethyl-3,3,5-trimethylcyclohexan-1-ol
CID 134996054
1-[(5E)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]cyclohexa-1,3-diene
CID 143745692
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene
CID 143339370
ethane;1-[(3Z)-2-methylidenehexa-3,5-dienyl]cyclohexa-1,3-diene
CID 144772189
2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde
CID 143832928

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane (CID 142256914) is 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane is C=C/C=C(\C)C1(C2=CC=CCC2)CC(C)CC(C)(C)C1.CC.CC.CCC.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane?
The InChIKey is SBEAWPVOVLDKGE-IAHIQKNASA-N. The full InChI is InChI=1S/C20H30.C3H8.2C2H6/c1-6-10-17(3)20(18-11-8-7-9-12-18)14-16(2)13-19(4,5)15-20;1-3-2;2*1-2/h6-8,10-11,16H,1,9,12-15H2,2-5H3;3H2,1-2H3;2*1-2H3/b17-10+;;;.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane?
1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane has a molecular weight of 374.70 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane is sourced from PubChem (CID 142256914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).