tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H31NO3 — CID 142992975

IUPACtert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(C(=C/C)\C1=CCN(C(=O)OC(C)(C)C)CC1)/C(O)CC
InChIInChI=1S/C20H31NO3/c1-7-10-17(18(22)9-3)16(8-2)15-11-13-21(14-12-15)19(23)24-20(4,5)6/h7-8,10-11,18,22H,1,9,12-14H2,2-6H3/b16-8-,17-10+
InChIKeyKMTWEUKIABPNFY-PBEWAIJRSA-N
MW333.47 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 142992975) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID142992975
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(C(=C/C)\C1=CCN(C(=O)OC(C)(C)C)CC1)/C(O)CC
InChIInChI=1S/C20H31NO3/c1-7-10-17(18(22)9-3)16(8-2)15-11-13-21(14-12-15)19(23)24-20(4,5)6/h7-8,10-11,18,22H,1,9,12-14H2,2-6H3/b16-8-,17-10+
InChIKeyKMTWEUKIABPNFY-PBEWAIJRSA-N
XLogP4.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 11323900
tert-butyl (2R,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 15286430
N-(t-Butyloxycarbonyl)-2-[(2E)-1-hydroxy-2-nonenyl]piperidine
CID 132427773
tert-butyl 2-[(E)-3-hydroxyoct-1-enyl]pyrrolidine-1-carboxylate
CID 21516708
Tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate
CID 54175922
tert-butyl 6-(hydroxymethyl)-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate
CID 130435830
tert-butyl N-[(4Z,6Z)-4-[(3S)-3-hydroxybut-1-en-2-yl]octa-4,6-dienyl]carbamate
CID 137382477
tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992974
tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate
CID 144567278
cyclohexyl-[(Z,6R,7Z)-6-hydroxy-7-(1-iodoethylidene)dec-8-en-3-yl]carbamic acid
CID 156354635
tert-butyl 4-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164138949
tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate
CID 164586113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 142992975) is tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C/C=C(C(=C/C)\C1=CCN(C(=O)OC(C)(C)C)CC1)/C(O)CC.
What is the InChIKey of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KMTWEUKIABPNFY-PBEWAIJRSA-N. The full InChI is InChI=1S/C20H31NO3/c1-7-10-17(18(22)9-3)16(8-2)15-11-13-21(14-12-15)19(23)24-20(4,5)6/h7-8,10-11,18,22H,1,9,12-14H2,2-6H3/b16-8-,17-10+.
What are the key properties of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 142992975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).