[(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate

C18H33NO3 — CID 23631692

IUPAC[(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)=C/C(=C/[C@H](C)C(C)(C)O)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C18H33NO3/c1-12(2)10-16(11-15(7)18(8,9)21)22-17(20)19(13(3)4)14(5)6/h10-11,13-15,21H,1-9H3/b16-11-/t15-/m0/s1
InChIKeyNZPUKBDLGDFPQX-CNYBTUBUSA-N
MW311.47 g/mol
LogP4.50
Rot. Bonds6

About [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate

[(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 23631692) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate
PubChem CID23631692
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name[(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)=C/C(=C/[C@H](C)C(C)(C)O)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C18H33NO3/c1-12(2)10-16(11-15(7)18(8,9)21)22-17(20)19(13(3)4)14(5)6/h10-11,13-15,21H,1-9H3/b16-11-/t15-/m0/s1
InChIKeyNZPUKBDLGDFPQX-CNYBTUBUSA-N
XLogP4.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate (CID 23631692) is [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate is CC(C)=C/C(=C/[C@H](C)C(C)(C)O)OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is NZPUKBDLGDFPQX-CNYBTUBUSA-N. The full InChI is InChI=1S/C18H33NO3/c1-12(2)10-16(11-15(7)18(8,9)21)22-17(20)19(13(3)4)14(5)6/h10-11,13-15,21H,1-9H3/b16-11-/t15-/m0/s1.
What are the key properties of [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate?
[(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 311.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,6S)-7-hydroxy-2,6,7-trimethylocta-2,4-dien-4-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 23631692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).