1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol

C23H37NO — CID 134379538

IUPAC1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol
SMILESCCCCCC/C=C\C(=C/CN1CCC(O)C1)C1=CC(C)CC=C1C
InChIInChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-21(13-15-24-16-14-22(25)18-24)23-17-19(2)11-12-20(23)3/h9-10,12-13,17,19,22,25H,4-8,11,14-16,18H2,1-3H3/b10-9-,21-13+
InChIKeyVGMTXRCHULRRGO-DRJJNECNSA-N
MW343.56 g/mol
LogP5.42
Rot. Bonds9

About 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol

1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol (PubChem CID 134379538) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol
PubChem CID134379538
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol
SMILESCCCCCC/C=C\C(=C/CN1CCC(O)C1)C1=CC(C)CC=C1C
InChIInChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-21(13-15-24-16-14-22(25)18-24)23-17-19(2)11-12-20(23)3/h9-10,12-13,17,19,22,25H,4-8,11,14-16,18H2,1-3H3/b10-9-,21-13+
InChIKeyVGMTXRCHULRRGO-DRJJNECNSA-N
XLogP5.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[[1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)cyclopentyl]methyl]pyrrolidin-3-ol
CID 67560750
(3R)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 68025517
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 77395022
1-(2,6-Dimethylhepta-2,4-dienyl)pyrrolidin-3-ol
CID 123870066
Ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol
CID 142839816
ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
CID 145395497
1-(1-Cyclohexa-1,5-dien-1-ylpropan-2-yl)pyrrolidin-3-ol
CID 175415278
1-[2-(6-Methylcyclohexa-2,4-dien-1-yl)ethyl]pyrrolidin-3-ol
CID 175841516
(3R)-1-(2-cyclohexa-2,4-dien-1-ylethyl)pyrrolidin-3-ol
CID 175890314
(3R)-1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]pyrrolidin-3-ol
CID 86805747
(3R)-1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol
CID 99832351
(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-ol
CID 99832352

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol (CID 134379538) is 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol is CCCCCC/C=C\C(=C/CN1CCC(O)C1)C1=CC(C)CC=C1C.
What is the InChIKey of 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol?
The InChIKey is VGMTXRCHULRRGO-DRJJNECNSA-N. The full InChI is InChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-21(13-15-24-16-14-22(25)18-24)23-17-19(2)11-12-20(23)3/h9-10,12-13,17,19,22,25H,4-8,11,14-16,18H2,1-3H3/b10-9-,21-13+.
What are the key properties of 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol?
1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol has a molecular weight of 343.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-3-(3,6-dimethylcyclohexa-1,5-dien-1-yl)undeca-2,4-dienyl]pyrrolidin-3-ol is sourced from PubChem (CID 134379538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).