tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate

C27H45NO3-2 — CID 91183622

IUPACtert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate
SMILES[CH2-]CCCC(C)(C=C(C)[CH-]C)/C(=C\C=C(/C)C1CCN(C(=O)OC(C)(C)C)CC1)CO
InChIInChI=1S/C27H45NO3/c1-9-11-16-27(8,19-21(3)10-2)24(20-29)13-12-22(4)23-14-17-28(18-15-23)25(30)31-26(5,6)7/h10,12-13,19,23,29H,1,9,11,14-18,20H2,2-8H3/q-2/b21-19?,22-12+,24-13-
InChIKeyQMVOTTCPWFGIOI-DHMZZDLCSA-N
MW431.66 g/mol
LogP6.68
Rot. Bonds9

About tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate (PubChem CID 91183622) has the molecular formula C27H45NO3-2 and a molecular weight of 431.66 g/mol. Its IUPAC name is tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate
PubChem CID91183622
Molecular FormulaC27H45NO3-2
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Nametert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate
SMILES[CH2-]CCCC(C)(C=C(C)[CH-]C)/C(=C\C=C(/C)C1CCN(C(=O)OC(C)(C)C)CC1)CO
InChIInChI=1S/C27H45NO3/c1-9-11-16-27(8,19-21(3)10-2)24(20-29)13-12-22(4)23-14-17-28(18-15-23)25(30)31-26(5,6)7/h10,12-13,19,23,29H,1,9,11,14-18,20H2,2-8H3/q-2/b21-19?,22-12+,24-13-
InChIKeyQMVOTTCPWFGIOI-DHMZZDLCSA-N
XLogP6.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 1-hydroxyspiro[1,2,6,7-tetrahydroindene-3,4'-piperidine]-1'-carboxylate
CID 23367873
Tert-butyl 4-(2-hydroxy-4-methyl-3-prop-1-en-2-ylpent-3-en-2-yl)piperidine-1-carboxylate
CID 117608930
Tert-butyl 4-cyclohexa-1,3-dien-1-yl-4-(1-hydroxyethyl)piperidine-1-carboxylate
CID 117950643
Tert-butyl 4-cyclohexa-1,3-dien-1-yl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 117950649
Tert-butyl 4-(hydroxymethyl)-4-(5-methylcyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
CID 117950798
tert-butyl 8-(hydroxymethyl)-6-methyl-3,4,6,7-tetrahydro-1H-isoquinoline-2-carboxylate
CID 124036565
tert-butyl 4-(hydroxymethyl)-4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidine-1-carboxylate;ethane
CID 141884100
tert-butyl N-ethyl-N-[(5Z,6Z)-5-ethylidene-3-(hydroxymethyl)-3-methylnona-6,8-dienyl]carbamate;ethane
CID 141943977
tert-butyl 4-[(2Z,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 141943983
tert-butyl 4-[(2Z,3Z)-2-ethylidenehexa-3,5-dienyl]-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 141944005
tert-butyl 4-(methoxymethyl)-4-[(4Z)-2-methylidenehepta-4,6-dienyl]piperidine-1-carboxylate;ethane
CID 141944036
tert-butyl 4-(hydroxymethyl)-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]piperidine-1-carboxylate;ethane
CID 141990899

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate (CID 91183622) is tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate is [CH2-]CCCC(C)(C=C(C)[CH-]C)/C(=C\C=C(/C)C1CCN(C(=O)OC(C)(C)C)CC1)CO.
What is the InChIKey of tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate?
The InChIKey is QMVOTTCPWFGIOI-DHMZZDLCSA-N. The full InChI is InChI=1S/C27H45NO3/c1-9-11-16-27(8,19-21(3)10-2)24(20-29)13-12-22(4)23-14-17-28(18-15-23)25(30)31-26(5,6)7/h10,12-13,19,23,29H,1,9,11,14-18,20H2,2-8H3/q-2/b21-19?,22-12+,24-13-.
What are the key properties of tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate has a molecular weight of 431.66 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E,4E)-6-butyl-5-(hydroxymethyl)-6,8-dimethyldeca-2,4,7-trien-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91183622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).