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

C20H36INO3 — CID 88933420

IUPACN-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide
SMILESCCCCOC/C=C(\C)[C@@H](NC(=O)CCCCCCO)[C@@H](C)/C=C/I
InChIInChI=1S/C20H36INO3/c1-4-5-15-25-16-12-18(3)20(17(2)11-13-21)22-19(24)10-8-6-7-9-14-23/h11-13,17,20,23H,4-10,14-16H2,1-3H3,(H,22,24)/b13-11+,18-12+/t17-,20-/m0/s1
InChIKeyIIXKWSJAYVCFRG-LWAWTVAASA-N
MW465.42 g/mol
LogP4.76
Rot. Bonds15

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

N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide (PubChem CID 88933420) has the molecular formula C20H36INO3 and a molecular weight of 465.42 g/mol. Its IUPAC name is N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide.

Molecular Properties

Compound NameN-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide
PubChem CID88933420
Molecular FormulaC20H36INO3
Molecular Weight465.42 g/mol
Exact Mass465.17
IUPAC NameN-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide
SMILESCCCCOC/C=C(\C)[C@@H](NC(=O)CCCCCCO)[C@@H](C)/C=C/I
InChIInChI=1S/C20H36INO3/c1-4-5-15-25-16-12-18(3)20(17(2)11-13-21)22-19(24)10-8-6-7-9-14-23/h11-13,17,20,23H,4-10,14-16H2,1-3H3,(H,22,24)/b13-11+,18-12+/t17-,20-/m0/s1
InChIKeyIIXKWSJAYVCFRG-LWAWTVAASA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.76
H-Bond Donors ≤ 52
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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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-hydroxyheptanamide?
The IUPAC name of N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide (CID 88933420) is N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide.
What is the SMILES notation for N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide?
The canonical SMILES for N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide is CCCCOC/C=C(\C)[C@@H](NC(=O)CCCCCCO)[C@@H](C)/C=C/I.
What is the InChIKey of N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide?
The InChIKey is IIXKWSJAYVCFRG-LWAWTVAASA-N. The full InChI is InChI=1S/C20H36INO3/c1-4-5-15-25-16-12-18(3)20(17(2)11-13-21)22-19(24)10-8-6-7-9-14-23/h11-13,17,20,23H,4-10,14-16H2,1-3H3,(H,22,24)/b13-11+,18-12+/t17-,20-/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-hydroxyheptanamide?
N-[(1E,3S,4S,5E)-7-butoxy-1-iodo-3,5-dimethylhepta-1,5-dien-4-yl]-7-hydroxyheptanamide has a molecular weight of 465.42 g/mol, XLogP of 4.76, 15 rotatable bonds, 2 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-hydroxyheptanamide is sourced from PubChem (CID 88933420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).