(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine

C28H47NO2 — CID 144925486

IUPAC(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine
SMILESC=C/C(=C\CC)OCCCCCCNCC(/C=C\COC(=C)C1CCCCC1)=C/CC
InChIInChI=1S/C28H47NO2/c1-5-16-26(18-15-23-30-25(4)27-19-11-10-12-20-27)24-29-21-13-8-9-14-22-31-28(7-3)17-6-2/h7,15-18,27,29H,3-6,8-14,19-24H2,1-2H3/b18-15-,26-16+,28-17+
InChIKeyMDVCSNYAYRTDNA-BINRYMQDSA-N
MW429.69 g/mol
LogP7.64
Rot. Bonds18

About (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine

(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine (PubChem CID 144925486) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine
PubChem CID144925486
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine
SMILESC=C/C(=C\CC)OCCCCCCNCC(/C=C\COC(=C)C1CCCCC1)=C/CC
InChIInChI=1S/C28H47NO2/c1-5-16-26(18-15-23-30-25(4)27-19-11-10-12-20-27)24-29-21-13-8-9-14-22-31-28(7-3)17-6-2/h7,15-18,27,29H,3-6,8-14,19-24H2,1-2H3/b18-15-,26-16+,28-17+
InChIKeyMDVCSNYAYRTDNA-BINRYMQDSA-N
XLogP7.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine
CID 138493915
5-[(6E)-6-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4-dienoxy]nona-6,8-dienyl]-2-methylpiperidine
CID 139459237
4-[4-(4-Cyclohexylbutoxy)cyclohexa-2,4-dien-1-yl]oxypiperidine
CID 70997275
1-[(4,5-dimethoxycyclohepta-1,3-dien-1-yl)methyl]-6-methoxy-8-methyl-2,3,4,7,8,9-hexahydro-1H-cyclohepta[c]pyridine
CID 91556680
1-(4-methoxycyclohexa-2,4-dien-1-yl)-N-[(2-methoxycyclopenten-1-yl)methyl]methanamine
CID 122527862
3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-N-methylpropan-1-amine
CID 130373192
3-[3-(Cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
CID 130373341
2-(5-cyclohexa-1,5-dien-1-yloxy-2-bicyclo[4.1.0]hepta-2,4-dienyl)-N-methylethanamine
CID 142152877
N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine
CID 153264946
3-[6-Methyl-3-(3-propylhexoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine
CID 163441552
2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine
CID 163898762
N-[3-(2-ethylhexoxy)propyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylpropan-2-amine
CID 164065193

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine?
The IUPAC name of (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine (CID 144925486) is (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine.
What is the SMILES notation for (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine?
The canonical SMILES for (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine is C=C/C(=C\CC)OCCCCCCNCC(/C=C\COC(=C)C1CCCCC1)=C/CC.
What is the InChIKey of (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine?
The InChIKey is MDVCSNYAYRTDNA-BINRYMQDSA-N. The full InChI is InChI=1S/C28H47NO2/c1-5-16-26(18-15-23-30-25(4)27-19-11-10-12-20-27)24-29-21-13-8-9-14-22-31-28(7-3)17-6-2/h7,15-18,27,29H,3-6,8-14,19-24H2,1-2H3/b18-15-,26-16+,28-17+.
What are the key properties of (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine?
(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine has a molecular weight of 429.69 g/mol, XLogP of 7.64, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine is sourced from PubChem (CID 144925486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).