CID 10875802

C38H52FeO3 — CID 10875802

IUPAC—
SMILESCCCCCCCCCCC(=O)[C]1[CH][CH][CH][CH]1.CCCCCCCCCc1c([C]2[CH][CH][CH][CH]2)oc2ccc(O)cc12.[Fe]
InChIInChI=1S/C22H27O2.C16H25O.Fe/c1-2-3-4-5-6-7-8-13-19-20-16-18(23)14-15-21(20)24-22(19)17-11-9-10-12-17;1-2-3-4-5-6-7-8-9-14-16(17)15-12-10-11-13-15;/h9-12,14-16,23H,2-8,13H2,1H3;10-13H,2-9,14H2,1H3;
InChIKeyIDNFSMUUNQNSND-UHFFFAOYSA-N
MW612.68 g/mol
LogP10.67
Rot. Bonds19

About CID 10875802

CID 10875802 (PubChem CID 10875802) has the molecular formula C38H52FeO3 and a molecular weight of 612.68 g/mol.

Molecular Properties

Compound NameCID 10875802
PubChem CID10875802
Molecular FormulaC38H52FeO3
Molecular Weight612.68 g/mol
Exact Mass612.33
IUPAC Name—
SMILESCCCCCCCCCCC(=O)[C]1[CH][CH][CH][CH]1.CCCCCCCCCc1c([C]2[CH][CH][CH][CH]2)oc2ccc(O)cc12.[Fe]
InChIInChI=1S/C22H27O2.C16H25O.Fe/c1-2-3-4-5-6-7-8-13-19-20-16-18(23)14-15-21(20)24-22(19)17-11-9-10-12-17;1-2-3-4-5-6-7-8-9-14-16(17)15-12-10-11-13-15;/h9-12,14-16,23H,2-8,13H2,1H3;10-13H,2-9,14H2,1H3;
InChIKeyIDNFSMUUNQNSND-UHFFFAOYSA-N
XLogP10.67
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one
CID 118288594

Frequently Asked Questions

What is the IUPAC name of CID 10875802?
The IUPAC name of CID 10875802 (CID 10875802) is not available.
What is the SMILES notation for CID 10875802?
The canonical SMILES for CID 10875802 is CCCCCCCCCCC(=O)[C]1[CH][CH][CH][CH]1.CCCCCCCCCc1c([C]2[CH][CH][CH][CH]2)oc2ccc(O)cc12.[Fe].
What is the InChIKey of CID 10875802?
The InChIKey is IDNFSMUUNQNSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O2.C16H25O.Fe/c1-2-3-4-5-6-7-8-13-19-20-16-18(23)14-15-21(20)24-22(19)17-11-9-10-12-17;1-2-3-4-5-6-7-8-9-14-16(17)15-12-10-11-13-15;/h9-12,14-16,23H,2-8,13H2,1H3;10-13H,2-9,14H2,1H3;.
What are the key properties of CID 10875802?
CID 10875802 has a molecular weight of 612.68 g/mol, XLogP of 10.67, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10875802 is sourced from PubChem (CID 10875802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).