1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane

C29H57I — CID 178080854

IUPAC1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane
SMILESCCCC(CCCCC(CC)CCCCCCCC(I)CC)CC1CCCC(C)C1
InChIInChI=1S/C29H57I/c1-5-16-27(24-28-21-15-17-25(4)23-28)20-14-13-19-26(6-2)18-11-9-8-10-12-22-29(30)7-3/h25-29H,5-24H2,1-4H3
InChIKeyFMFQXLUVANRKIQ-UHFFFAOYSA-N
MW532.68 g/mol
LogP11.15
Rot. Bonds19

About 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane

1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane (PubChem CID 178080854) has the molecular formula C29H57I and a molecular weight of 532.68 g/mol. Its IUPAC name is 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane.

Molecular Properties

Compound Name1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane
PubChem CID178080854
Molecular FormulaC29H57I
Molecular Weight532.68 g/mol
Exact Mass532.35
IUPAC Name1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane
SMILESCCCC(CCCCC(CC)CCCCCCCC(I)CC)CC1CCCC(C)C1
InChIInChI=1S/C29H57I/c1-5-16-27(24-28-21-15-17-25(4)23-28)20-14-13-19-26(6-2)18-11-9-8-10-12-22-29(30)7-3/h25-29H,5-24H2,1-4H3
InChIKeyFMFQXLUVANRKIQ-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 511.15
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-(7-ethyl-15-methyl-2-propylheptadecyl)-3-methylcyclohexane
CID 178080856
2-propylpentylcyclobutane
CID 123848725
butylcyclohexane;4-ethylundecane
CID 174961774
1,3-bis(2-ethylhexyl)cyclohexane;oxirane
CID 88727038
ethane;ethylcyclobutane;3-ethylhexane
CID 143637843
(1S)-1-methyl-3-(2-methylpropyl)cyclohexane
CID 140722932
2-(cyclopropylmethyl)pentylcyclobutane
CID 57282892
(10-methyl-2,4-dipropylhexadecyl)cyclobutane
CID 123528553
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
1-(2,8-diethyl-9-methyl-4-propyldecyl)-4-methylcyclooctane
CID 123530730
4-ethylnonadecane
CID 22223766

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane?
The IUPAC name of 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane (CID 178080854) is 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane.
What is the SMILES notation for 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane?
The canonical SMILES for 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane is CCCC(CCCCC(CC)CCCCCCCC(I)CC)CC1CCCC(C)C1.
What is the InChIKey of 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane?
The InChIKey is FMFQXLUVANRKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57I/c1-5-16-27(24-28-21-15-17-25(4)23-28)20-14-13-19-26(6-2)18-11-9-8-10-12-22-29(30)7-3/h25-29H,5-24H2,1-4H3.
What are the key properties of 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane?
1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane has a molecular weight of 532.68 g/mol, XLogP of 11.15, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane is sourced from PubChem (CID 178080854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).