tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate

C16H27NO4 — CID 145472939

IUPACtert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate
SMILESC=C/C(C)=C\C(=C/C)OCC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-12(3)9-14(8-2)20-11-13(10-18)17-15(19)21-16(4,5)6/h7-9,13,18H,1,10-11H2,2-6H3,(H,17,19)/b12-9-,14-8+
InChIKeyKKHCRAMMCVWNQD-RFZOZXHJSA-N
MW297.40 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate

tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate (PubChem CID 145472939) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate
PubChem CID145472939
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate
SMILESC=C/C(C)=C\C(=C/C)OCC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-12(3)9-14(8-2)20-11-13(10-18)17-15(19)21-16(4,5)6/h7-9,13,18H,1,10-11H2,2-6H3,(H,17,19)/b12-9-,14-8+
InChIKeyKKHCRAMMCVWNQD-RFZOZXHJSA-N
XLogP2.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate (CID 145472939) is tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate is C=C/C(C)=C\C(=C/C)OCC(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate?
The InChIKey is KKHCRAMMCVWNQD-RFZOZXHJSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-12(3)9-14(8-2)20-11-13(10-18)17-15(19)21-16(4,5)6/h7-9,13,18H,1,10-11H2,2-6H3,(H,17,19)/b12-9-,14-8+.
What are the key properties of tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 145472939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).