hexan-3-yl 3-iodopropanoate

C9H17IO2 — CID 121429212

IUPAChexan-3-yl 3-iodopropanoate
SMILESCCCC(CC)OC(=O)CCI
InChIInChI=1S/C9H17IO2/c1-3-5-8(4-2)12-9(11)6-7-10/h8H,3-7H2,1-2H3
InChIKeyCQDPNZSHCYYDNK-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.93
Rot. Bonds6

About hexan-3-yl 3-iodopropanoate

hexan-3-yl 3-iodopropanoate (PubChem CID 121429212) has the molecular formula C9H17IO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is hexan-3-yl 3-iodopropanoate.

Molecular Properties

Compound Namehexan-3-yl 3-iodopropanoate
PubChem CID121429212
Molecular FormulaC9H17IO2
Molecular Weight284.14 g/mol
Exact Mass284.03
IUPAC Namehexan-3-yl 3-iodopropanoate
SMILESCCCC(CC)OC(=O)CCI
InChIInChI=1S/C9H17IO2/c1-3-5-8(4-2)12-9(11)6-7-10/h8H,3-7H2,1-2H3
InChIKeyCQDPNZSHCYYDNK-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
hexan-3-yl 4-oxopentanoate
CID 175450445
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
hexan-3-yl 6-bromohexanoate
CID 175414714
hexan-3-yl 5-chloro-5-oxopentanoate
CID 91714512
dioctan-3-yl butanedioate
CID 22101652
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208
diheptan-3-yl nonanedioate
CID 91752130
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
6-hydroxyhexan-3-yl butanoate
CID 118892653
octan-3-yl octanoate
CID 22035452

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 3-iodopropanoate?
The IUPAC name of hexan-3-yl 3-iodopropanoate (CID 121429212) is hexan-3-yl 3-iodopropanoate.
What is the SMILES notation for hexan-3-yl 3-iodopropanoate?
The canonical SMILES for hexan-3-yl 3-iodopropanoate is CCCC(CC)OC(=O)CCI.
What is the InChIKey of hexan-3-yl 3-iodopropanoate?
The InChIKey is CQDPNZSHCYYDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IO2/c1-3-5-8(4-2)12-9(11)6-7-10/h8H,3-7H2,1-2H3.
What are the key properties of hexan-3-yl 3-iodopropanoate?
hexan-3-yl 3-iodopropanoate has a molecular weight of 284.14 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 3-iodopropanoate is sourced from PubChem (CID 121429212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).