4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol

C27H42FNO — CID 144826843

IUPAC4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol
SMILESC/C=C\C=C(/C=C(\C)CC1CCC(O)CC1)CNC1(C(/C=C\C)=C(/C)F)CCCC1
InChIInChI=1S/C27H42FNO/c1-5-7-11-24(19-21(3)18-23-12-14-25(30)15-13-23)20-29-27(16-8-9-17-27)26(10-6-2)22(4)28/h5-7,10-11,19,23,25,29-30H,8-9,12-18,20H2,1-4H3/b7-5-,10-6-,21-19+,24-11+,26-22-
InChIKeyAIOBDMNJMNAZIP-CRULGRTMSA-N
MW415.64 g/mol
LogP7.10
Rot. Bonds9

About 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol

4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol (PubChem CID 144826843) has the molecular formula C27H42FNO and a molecular weight of 415.64 g/mol. Its IUPAC name is 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol
PubChem CID144826843
Molecular FormulaC27H42FNO
Molecular Weight415.64 g/mol
Exact Mass415.33
IUPAC Name4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol
SMILESC/C=C\C=C(/C=C(\C)CC1CCC(O)CC1)CNC1(C(/C=C\C)=C(/C)F)CCCC1
InChIInChI=1S/C27H42FNO/c1-5-7-11-24(19-21(3)18-23-12-14-25(30)15-13-23)20-29-27(16-8-9-17-27)26(10-6-2)22(4)28/h5-7,10-11,19,23,25,29-30H,8-9,12-18,20H2,1-4H3/b7-5-,10-6-,21-19+,24-11+,26-22-
InChIKeyAIOBDMNJMNAZIP-CRULGRTMSA-N
XLogP7.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol?
The IUPAC name of 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol (CID 144826843) is 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol is C/C=C\C=C(/C=C(\C)CC1CCC(O)CC1)CNC1(C(/C=C\C)=C(/C)F)CCCC1.
What is the InChIKey of 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol?
The InChIKey is AIOBDMNJMNAZIP-CRULGRTMSA-N. The full InChI is InChI=1S/C27H42FNO/c1-5-7-11-24(19-21(3)18-23-12-14-25(30)15-13-23)20-29-27(16-8-9-17-27)26(10-6-2)22(4)28/h5-7,10-11,19,23,25,29-30H,8-9,12-18,20H2,1-4H3/b7-5-,10-6-,21-19+,24-11+,26-22-.
What are the key properties of 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol?
4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol has a molecular weight of 415.64 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E,6Z)-4-[[[1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]cyclopentyl]amino]methyl]-2-methylocta-2,4,6-trienyl]cyclohexan-1-ol is sourced from PubChem (CID 144826843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).