(5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine

C43H71N — CID 145429024

IUPAC(5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine
SMILESC=C(CCC)N1CCC(C)(C(/C=C\C)=C/C)CC1.CC.CC/C=C1\C(C)(CC)CC=C(c2ccc(C(C)(C)C)cc2)C1(C)C
InChIInChI=1S/C24H36.C17H29N.C2H6/c1-9-11-21-23(6,7)20(16-17-24(21,8)10-2)18-12-14-19(15-13-18)22(3,4)5;1-6-9-15(4)18-13-11-17(5,12-14-18)16(8-3)10-7-2;1-2/h11-16H,9-10,17H2,1-8H3;7-8,10H,4,6,9,11-14H2,1-3,5H3;1-2H3/b21-11-;10-7-,16-8+;
InChIKeyFYFKPLMTKKDSCV-AUHNWABASA-N
MW602.05 g/mol
LogP13.50
Rot. Bonds8

About (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine

(5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine (PubChem CID 145429024) has the molecular formula C43H71N and a molecular weight of 602.05 g/mol. Its IUPAC name is (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine.

Molecular Properties

Compound Name(5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine
PubChem CID145429024
Molecular FormulaC43H71N
Molecular Weight602.05 g/mol
Exact Mass601.56
IUPAC Name(5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine
SMILESC=C(CCC)N1CCC(C)(C(/C=C\C)=C/C)CC1.CC.CC/C=C1\C(C)(CC)CC=C(c2ccc(C(C)(C)C)cc2)C1(C)C
InChIInChI=1S/C24H36.C17H29N.C2H6/c1-9-11-21-23(6,7)20(16-17-24(21,8)10-2)18-12-14-19(15-13-18)22(3,4)5;1-6-9-15(4)18-13-11-17(5,12-14-18)16(8-3)10-7-2;1-2/h11-16H,9-10,17H2,1-8H3;7-8,10H,4,6,9,11-14H2,1-3,5H3;1-2H3/b21-11-;10-7-,16-8+;
InChIKeyFYFKPLMTKKDSCV-AUHNWABASA-N
XLogP13.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.05
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine?
The IUPAC name of (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine (CID 145429024) is (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine.
What is the SMILES notation for (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine?
The canonical SMILES for (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine is C=C(CCC)N1CCC(C)(C(/C=C\C)=C/C)CC1.CC.CC/C=C1\C(C)(CC)CC=C(c2ccc(C(C)(C)C)cc2)C1(C)C.
What is the InChIKey of (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine?
The InChIKey is FYFKPLMTKKDSCV-AUHNWABASA-N. The full InChI is InChI=1S/C24H36.C17H29N.C2H6/c1-9-11-21-23(6,7)20(16-17-24(21,8)10-2)18-12-14-19(15-13-18)22(3,4)5;1-6-9-15(4)18-13-11-17(5,12-14-18)16(8-3)10-7-2;1-2/h11-16H,9-10,17H2,1-8H3;7-8,10H,4,6,9,11-14H2,1-3,5H3;1-2H3/b21-11-;10-7-,16-8+;.
What are the key properties of (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine?
(5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine has a molecular weight of 602.05 g/mol, XLogP of 13.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-tert-butylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene;ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-1-pent-1-en-2-ylpiperidine is sourced from PubChem (CID 145429024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).