heptan-1-ol;2-iodoacetic acid

C9H19IO3 — CID 175198935

IUPACheptan-1-ol;2-iodoacetic acid
SMILESCCCCCCCO.O=C(O)CI
InChIInChI=1S/C7H16O.C2H3IO2/c1-2-3-4-5-6-7-8;3-1-2(4)5/h8H,2-7H2,1H3;1H2,(H,4,5)
InChIKeyJVJKWMFZWQKRJK-UHFFFAOYSA-N
MW302.15 g/mol
LogP2.46
Rot. Bonds6

About heptan-1-ol;2-iodoacetic acid

heptan-1-ol;2-iodoacetic acid (PubChem CID 175198935) has the molecular formula C9H19IO3 and a molecular weight of 302.15 g/mol. Its IUPAC name is heptan-1-ol;2-iodoacetic acid.

Molecular Properties

Compound Nameheptan-1-ol;2-iodoacetic acid
PubChem CID175198935
Molecular FormulaC9H19IO3
Molecular Weight302.15 g/mol
Exact Mass302.04
IUPAC Nameheptan-1-ol;2-iodoacetic acid
SMILESCCCCCCCO.O=C(O)CI
InChIInChI=1S/C7H16O.C2H3IO2/c1-2-3-4-5-6-7-8;3-1-2(4)5/h8H,2-7H2,1H3;1H2,(H,4,5)
InChIKeyJVJKWMFZWQKRJK-UHFFFAOYSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

octadecan-1-ol;propanoic acid
CID 158858583
butanedioic acid;octadecan-1-ol
CID 174509049
dodecane-1,12-diol;dodecanoic acid
CID 87364102
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
2-bromoacetic acid;undecan-1-ol
CID 175205169
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
carbamic acid;octan-1-ol
CID 175180386
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
heptan-1-ol;nonan-1-ol
CID 160785033

Frequently Asked Questions

What is the IUPAC name of heptan-1-ol;2-iodoacetic acid?
The IUPAC name of heptan-1-ol;2-iodoacetic acid (CID 175198935) is heptan-1-ol;2-iodoacetic acid.
What is the SMILES notation for heptan-1-ol;2-iodoacetic acid?
The canonical SMILES for heptan-1-ol;2-iodoacetic acid is CCCCCCCO.O=C(O)CI.
What is the InChIKey of heptan-1-ol;2-iodoacetic acid?
The InChIKey is JVJKWMFZWQKRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O.C2H3IO2/c1-2-3-4-5-6-7-8;3-1-2(4)5/h8H,2-7H2,1H3;1H2,(H,4,5).
What are the key properties of heptan-1-ol;2-iodoacetic acid?
heptan-1-ol;2-iodoacetic acid has a molecular weight of 302.15 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-1-ol;2-iodoacetic acid is sourced from PubChem (CID 175198935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).