[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate

C15H22INO3 — CID 174741142

IUPAC[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
SMILESCC(C)CC(O)(CC(C)OC(N)=O)c1ccccc1I
InChIInChI=1S/C15H22INO3/c1-10(2)8-15(19,9-11(3)20-14(17)18)12-6-4-5-7-13(12)16/h4-7,10-11,19H,8-9H2,1-3H3,(H2,17,18)
InChIKeyXTXPQEIVRKGWRJ-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.40
Rot. Bonds6

About [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate

[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate (PubChem CID 174741142) has the molecular formula C15H22INO3 and a molecular weight of 391.25 g/mol. Its IUPAC name is [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate.

Molecular Properties

Compound Name[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
PubChem CID174741142
Molecular FormulaC15H22INO3
Molecular Weight391.25 g/mol
Exact Mass391.06
IUPAC Name[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
SMILESCC(C)CC(O)(CC(C)OC(N)=O)c1ccccc1I
InChIInChI=1S/C15H22INO3/c1-10(2)8-15(19,9-11(3)20-14(17)18)12-6-4-5-7-13(12)16/h4-7,10-11,19H,8-9H2,1-3H3,(H2,17,18)
InChIKeyXTXPQEIVRKGWRJ-UHFFFAOYSA-N
XLogP3.40
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(2-propan-2-yloxyphenyl)heptan-4-ol
CID 114865145
[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate
CID 150023504
[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
CID 174741050
[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
CID 140610646
1-(4-iodophenoxy)propan-2-yl carbamate
CID 175114325
3-(2-iodophenyl)-2,4-dimethylpentan-3-ol
CID 11974474
5-phenylpent-4-en-2-yl carbamate
CID 175428401
[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
CID 175407046
[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
CID 140610619
[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl] carbamate
CID 175527175
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
4-phenoxybutan-2-yl carbamate
CID 175408222

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate?
The IUPAC name of [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate (CID 174741142) is [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate.
What is the SMILES notation for [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate?
The canonical SMILES for [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate is CC(C)CC(O)(CC(C)OC(N)=O)c1ccccc1I.
What is the InChIKey of [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate?
The InChIKey is XTXPQEIVRKGWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO3/c1-10(2)8-15(19,9-11(3)20-14(17)18)12-6-4-5-7-13(12)16/h4-7,10-11,19H,8-9H2,1-3H3,(H2,17,18).
What are the key properties of [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate?
[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate has a molecular weight of 391.25 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate is sourced from PubChem (CID 174741142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).