benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate

C19H29NO4 — CID 101132164

IUPACbenzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate
SMILESCC(C)(C)C(=O)CC(CCCCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-19(2,3)17(22)13-16(11-7-8-12-21)20-18(23)24-14-15-9-5-4-6-10-15/h4-6,9-10,16,21H,7-8,11-14H2,1-3H3,(H,20,23)
InChIKeyCXGJWIKHYIMSDW-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.45
Rot. Bonds9

About benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate

benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate (PubChem CID 101132164) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate
PubChem CID101132164
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namebenzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate
SMILESCC(C)(C)C(=O)CC(CCCCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-19(2,3)17(22)13-16(11-7-8-12-21)20-18(23)24-14-15-9-5-4-6-10-15/h4-6,9-10,16,21H,7-8,11-14H2,1-3H3,(H,20,23)
InChIKeyCXGJWIKHYIMSDW-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
CID 59066093
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
CID 102391896
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate?
The IUPAC name of benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate (CID 101132164) is benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate.
What is the SMILES notation for benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate?
The canonical SMILES for benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate is CC(C)(C)C(=O)CC(CCCCO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate?
The InChIKey is CXGJWIKHYIMSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-19(2,3)17(22)13-16(11-7-8-12-21)20-18(23)24-14-15-9-5-4-6-10-15/h4-6,9-10,16,21H,7-8,11-14H2,1-3H3,(H,20,23).
What are the key properties of benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate?
benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate has a molecular weight of 335.44 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate is sourced from PubChem (CID 101132164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).