1-(3-iodoundecan-2-yl)-2-methylbenzene

C18H29I — CID 70542707

IUPAC1-(3-iodoundecan-2-yl)-2-methylbenzene
SMILESCCCCCCCCC(I)C(C)c1ccccc1C
InChIInChI=1S/C18H29I/c1-4-5-6-7-8-9-14-18(19)16(3)17-13-11-10-12-15(17)2/h10-13,16,18H,4-9,14H2,1-3H3
InChIKeyNAPSEWZTIMBPGK-UHFFFAOYSA-N
MW372.33 g/mol
LogP6.65
Rot. Bonds9

About 1-(3-iodoundecan-2-yl)-2-methylbenzene

1-(3-iodoundecan-2-yl)-2-methylbenzene (PubChem CID 70542707) has the molecular formula C18H29I and a molecular weight of 372.33 g/mol. Its IUPAC name is 1-(3-iodoundecan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-iodoundecan-2-yl)-2-methylbenzene
PubChem CID70542707
Molecular FormulaC18H29I
Molecular Weight372.33 g/mol
Exact Mass372.13
IUPAC Name1-(3-iodoundecan-2-yl)-2-methylbenzene
SMILESCCCCCCCCC(I)C(C)c1ccccc1C
InChIInChI=1S/C18H29I/c1-4-5-6-7-8-9-14-18(19)16(3)17-13-11-10-12-15(17)2/h10-13,16,18H,4-9,14H2,1-3H3
InChIKeyNAPSEWZTIMBPGK-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.33
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-(1-bromononyl)-2-methylbenzene
CID 174984937
1-decan-3-yl-2-methylbenzene
CID 152506171
1-(2-methylphenyl)nonan-1-amine
CID 63412316
N-[1-(2-methylphenyl)ethyl]octan-2-amine
CID 43129972
N-[1-(2-methylphenyl)ethyl]nonan-2-amine
CID 43129973
2-(2-methylphenyl)decan-1-amine
CID 79421405
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086
1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
2-(2-methylphenyl)-2-octan-2-yloxyethanamine
CID 55018718
1-(1-hydroperoxyundecyl)-2-methylbenzene
CID 87550617

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodoundecan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(3-iodoundecan-2-yl)-2-methylbenzene (CID 70542707) is 1-(3-iodoundecan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(3-iodoundecan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(3-iodoundecan-2-yl)-2-methylbenzene is CCCCCCCCC(I)C(C)c1ccccc1C.
What is the InChIKey of 1-(3-iodoundecan-2-yl)-2-methylbenzene?
The InChIKey is NAPSEWZTIMBPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29I/c1-4-5-6-7-8-9-14-18(19)16(3)17-13-11-10-12-15(17)2/h10-13,16,18H,4-9,14H2,1-3H3.
What are the key properties of 1-(3-iodoundecan-2-yl)-2-methylbenzene?
1-(3-iodoundecan-2-yl)-2-methylbenzene has a molecular weight of 372.33 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodoundecan-2-yl)-2-methylbenzene is sourced from PubChem (CID 70542707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).