N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide

C21H38INO3 — CID 88933445

IUPACN-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide
SMILESCCCCOC/C=C(\C)[C@H]([C@@H](C)/C=C/I)N(C)C(=O)CCCCCCO
InChIInChI=1S/C21H38INO3/c1-5-6-16-26-17-13-19(3)21(18(2)12-14-22)23(4)20(25)11-9-7-8-10-15-24/h12-14,18,21,24H,5-11,15-17H2,1-4H3/b14-12+,19-13+/t18-,21-/m0/s1
InChIKeySHOVIFUIMRCGSC-ONLZWCALSA-N
MW479.44 g/mol
LogP5.10
Rot. Bonds15

About N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide

N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide (PubChem CID 88933445) has the molecular formula C21H38INO3 and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide.

Molecular Properties

Compound NameN-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide
PubChem CID88933445
Molecular FormulaC21H38INO3
Molecular Weight479.44 g/mol
Exact Mass479.19
IUPAC NameN-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide
SMILESCCCCOC/C=C(\C)[C@H]([C@@H](C)/C=C/I)N(C)C(=O)CCCCCCO
InChIInChI=1S/C21H38INO3/c1-5-6-16-26-17-13-19(3)21(18(2)12-14-22)23(4)20(25)11-9-7-8-10-15-24/h12-14,18,21,24H,5-11,15-17H2,1-4H3/b14-12+,19-13+/t18-,21-/m0/s1
InChIKeySHOVIFUIMRCGSC-ONLZWCALSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 58297738
CID 58297738
CID 58297751
CID 58297751
CID 59865185
CID 59865185
CID 88933420
CID 88933420
CID 124036261
CID 124036261

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide?
The IUPAC name of N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide (CID 88933445) is N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide.
What is the SMILES notation for N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide?
The canonical SMILES for N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide is CCCCOC/C=C(\C)[C@H]([C@@H](C)/C=C/I)N(C)C(=O)CCCCCCO.
What is the InChIKey of N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide?
The InChIKey is SHOVIFUIMRCGSC-ONLZWCALSA-N. The full InChI is InChI=1S/C21H38INO3/c1-5-6-16-26-17-13-19(3)21(18(2)12-14-22)23(4)20(25)11-9-7-8-10-15-24/h12-14,18,21,24H,5-11,15-17H2,1-4H3/b14-12+,19-13+/t18-,21-/m0/s1.
What are the key properties of N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide?
N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide has a molecular weight of 479.44 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxy-N-methylheptanamide is sourced from PubChem (CID 88933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).