2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C16H30N2O6 — CID 122370708

IUPAC2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCO)CC(C)(CNC(=O)OCCO)C1
InChIInChI=1S/C16H30N2O6/c1-15(2)8-12(18-14(22)24-7-5-20)9-16(3,10-15)11-17-13(21)23-6-4-19/h12,19-20H,4-11H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyMLAVLIFFVXWBKT-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.01
Rot. Bonds7

About 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 122370708) has the molecular formula C16H30N2O6 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID122370708
Molecular FormulaC16H30N2O6
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Name2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCO)CC(C)(CNC(=O)OCCO)C1
InChIInChI=1S/C16H30N2O6/c1-15(2)8-12(18-14(22)24-7-5-20)9-16(3,10-15)11-17-13(21)23-6-4-19/h12,19-20H,4-11H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyMLAVLIFFVXWBKT-UHFFFAOYSA-N
XLogP1.01
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 122370708) is 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCCO)CC(C)(CNC(=O)OCCO)C1.
What is the InChIKey of 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is MLAVLIFFVXWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O6/c1-15(2)8-12(18-14(22)24-7-5-20)9-16(3,10-15)11-17-13(21)23-6-4-19/h12,19-20H,4-11H2,1-3H3,(H,17,21)(H,18,22).
What are the key properties of 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 346.42 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 122370708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).