(2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one

C18H29IO4 — CID 10694197

IUPAC(2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one
SMILESCOCO[C@@H](CCCCCC/C=C/I)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C18H29IO4/c1-15-13-16(18(20)23-15)10-11-17(22-14-21-2)9-7-5-3-4-6-8-12-19/h8,12-13,15,17H,3-7,9-11,14H2,1-2H3/b12-8+/t15-,17-/m0/s1
InChIKeyAVCNPAGCQALQMI-BHEMDECJSA-N
MW436.33 g/mol
LogP4.92
Rot. Bonds13

About (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one (PubChem CID 10694197) has the molecular formula C18H29IO4 and a molecular weight of 436.33 g/mol. Its IUPAC name is (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one
PubChem CID10694197
Molecular FormulaC18H29IO4
Molecular Weight436.33 g/mol
Exact Mass436.11
IUPAC Name(2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one
SMILESCOCO[C@@H](CCCCCC/C=C/I)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C18H29IO4/c1-15-13-16(18(20)23-15)10-11-17(22-14-21-2)9-7-5-3-4-6-8-12-19/h8,12-13,15,17H,3-7,9-11,14H2,1-2H3/b12-8+/t15-,17-/m0/s1
InChIKeyAVCNPAGCQALQMI-BHEMDECJSA-N
XLogP4.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one (CID 10694197) is (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one is COCO[C@@H](CCCCCC/C=C/I)CCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is AVCNPAGCQALQMI-BHEMDECJSA-N. The full InChI is InChI=1S/C18H29IO4/c1-15-13-16(18(20)23-15)10-11-17(22-14-21-2)9-7-5-3-4-6-8-12-19/h8,12-13,15,17H,3-7,9-11,14H2,1-2H3/b12-8+/t15-,17-/m0/s1.
What are the key properties of (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 436.33 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10694197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).