2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol

C18H29IO — CID 126639821

IUPAC2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol
SMILESCC(I)CC(c1ccc(C(C)(O)C(C)C)cc1)C(C)C
InChIInChI=1S/C18H29IO/c1-12(2)17(11-14(5)19)15-7-9-16(10-8-15)18(6,20)13(3)4/h7-10,12-14,17,20H,11H2,1-6H3
InChIKeyAGNRYYVFCRBDTQ-UHFFFAOYSA-N
MW388.33 g/mol
LogP5.50
Rot. Bonds6

About 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol

2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol (PubChem CID 126639821) has the molecular formula C18H29IO and a molecular weight of 388.33 g/mol. Its IUPAC name is 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol
PubChem CID126639821
Molecular FormulaC18H29IO
Molecular Weight388.33 g/mol
Exact Mass388.13
IUPAC Name2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol
SMILESCC(I)CC(c1ccc(C(C)(O)C(C)C)cc1)C(C)C
InChIInChI=1S/C18H29IO/c1-12(2)17(11-14(5)19)15-7-9-16(10-8-15)18(6,20)13(3)4/h7-10,12-14,17,20H,11H2,1-6H3
InChIKeyAGNRYYVFCRBDTQ-UHFFFAOYSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol?
The IUPAC name of 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol (CID 126639821) is 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol.
What is the SMILES notation for 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol?
The canonical SMILES for 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol is CC(I)CC(c1ccc(C(C)(O)C(C)C)cc1)C(C)C.
What is the InChIKey of 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol?
The InChIKey is AGNRYYVFCRBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IO/c1-12(2)17(11-14(5)19)15-7-9-16(10-8-15)18(6,20)13(3)4/h7-10,12-14,17,20H,11H2,1-6H3.
What are the key properties of 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol?
2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol has a molecular weight of 388.33 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol is sourced from PubChem (CID 126639821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).