2-phenoxyheptan-2-yl carbamate

C14H21NO3 — CID 70560200

IUPAC2-phenoxyheptan-2-yl carbamate
SMILESCCCCCC(C)(OC(N)=O)Oc1ccccc1
InChIInChI=1S/C14H21NO3/c1-3-4-8-11-14(2,18-13(15)16)17-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,15,16)
InChIKeyNZVDGOGKUKVXBL-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.46
Rot. Bonds7

About 2-phenoxyheptan-2-yl carbamate

2-phenoxyheptan-2-yl carbamate (PubChem CID 70560200) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-phenoxyheptan-2-yl carbamate.

Molecular Properties

Compound Name2-phenoxyheptan-2-yl carbamate
PubChem CID70560200
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-phenoxyheptan-2-yl carbamate
SMILESCCCCCC(C)(OC(N)=O)Oc1ccccc1
InChIInChI=1S/C14H21NO3/c1-3-4-8-11-14(2,18-13(15)16)17-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,15,16)
InChIKeyNZVDGOGKUKVXBL-UHFFFAOYSA-N
XLogP3.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 150989456
ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid
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2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid
CID 91256129
1,1-diphenoxydecoxybenzene
CID 150135541
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate
CID 67855209
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450
3-methyloct-1-yn-3-yloxybenzene
CID 10398427
2-phenyl-2-propan-2-yloctanamide
CID 141169465
[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene
CID 175210947

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyheptan-2-yl carbamate?
The IUPAC name of 2-phenoxyheptan-2-yl carbamate (CID 70560200) is 2-phenoxyheptan-2-yl carbamate.
What is the SMILES notation for 2-phenoxyheptan-2-yl carbamate?
The canonical SMILES for 2-phenoxyheptan-2-yl carbamate is CCCCCC(C)(OC(N)=O)Oc1ccccc1.
What is the InChIKey of 2-phenoxyheptan-2-yl carbamate?
The InChIKey is NZVDGOGKUKVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-8-11-14(2,18-13(15)16)17-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,15,16).
What are the key properties of 2-phenoxyheptan-2-yl carbamate?
2-phenoxyheptan-2-yl carbamate has a molecular weight of 251.33 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyheptan-2-yl carbamate is sourced from PubChem (CID 70560200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).