2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid

C38H40MoO8 — CID 87721865

IUPAC2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid
SMILESCCC(C)COc1ccc2c(c1C(=O)O)Cc1ccccc1O2.CCCCCOc1ccc2c(c1C(=O)O)Cc1ccccc1O2.[Mo]
InChIInChI=1S/2C19H20O4.Mo/c1-3-12(2)11-22-17-9-8-16-14(18(17)19(20)21)10-13-6-4-5-7-15(13)23-16;1-2-3-6-11-22-17-10-9-16-14(18(17)19(20)21)12-13-7-4-5-8-15(13)23-16;/h4-9,12H,3,10-11H2,1-2H3,(H,20,21);4-5,7-10H,2-3,6,11-12H2,1H3,(H,20,21);
InChIKeyUKJHKFJNTCNDJD-UHFFFAOYSA-N
MW720.67 g/mol
LogP9.15
Rot. Bonds11

About 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid

2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid (PubChem CID 87721865) has the molecular formula C38H40MoO8 and a molecular weight of 720.67 g/mol. Its IUPAC name is 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid
PubChem CID87721865
Molecular FormulaC38H40MoO8
Molecular Weight720.67 g/mol
Exact Mass722.18
IUPAC Name2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid
SMILESCCC(C)COc1ccc2c(c1C(=O)O)Cc1ccccc1O2.CCCCCOc1ccc2c(c1C(=O)O)Cc1ccccc1O2.[Mo]
InChIInChI=1S/2C19H20O4.Mo/c1-3-12(2)11-22-17-9-8-16-14(18(17)19(20)21)10-13-6-4-5-7-15(13)23-16;1-2-3-6-11-22-17-10-9-16-14(18(17)19(20)21)12-13-7-4-5-8-15(13)23-16;/h4-9,12H,3,10-11H2,1-2H3,(H,20,21);4-5,7-10H,2-3,6,11-12H2,1H3,(H,20,21);
InChIKeyUKJHKFJNTCNDJD-UHFFFAOYSA-N
XLogP9.15
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.67
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

molybdenum;2-propan-2-yloxy-9H-xanthene-1-carboxylic acid;2-propoxy-9H-xanthene-1-carboxylic acid
CID 87722162
2-dodecyl-9H-xanthene-1-carboxylic acid
CID 53428154
butyl 9H-xanthene-1-carboxylate;zinc
CID 66657389
[di(icosyl)amino] 9H-xanthene-1-carboxylate
CID 87721871
2-(9H-xanthen-1-yloxy)benzoic acid
CID 175118326
CID 67605368
CID 67605368
CID 67123136
CID 67123136
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
CID 139706110
2,3-dihydroxy-6-octoxybenzoic acid
CID 69498845
ethyl 9H-xanthene-1-carboxylate
CID 53405461
2-pyrazin-2-yl-9H-xanthene-1-carboxylic acid
CID 87722167
2-(2H-tetrazol-5-yl)-9H-xanthene-1-carboxylic acid
CID 87721860

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid?
The IUPAC name of 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid (CID 87721865) is 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid?
The canonical SMILES for 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid is CCC(C)COc1ccc2c(c1C(=O)O)Cc1ccccc1O2.CCCCCOc1ccc2c(c1C(=O)O)Cc1ccccc1O2.[Mo].
What is the InChIKey of 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid?
The InChIKey is UKJHKFJNTCNDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20O4.Mo/c1-3-12(2)11-22-17-9-8-16-14(18(17)19(20)21)10-13-6-4-5-7-15(13)23-16;1-2-3-6-11-22-17-10-9-16-14(18(17)19(20)21)12-13-7-4-5-8-15(13)23-16;/h4-9,12H,3,10-11H2,1-2H3,(H,20,21);4-5,7-10H,2-3,6,11-12H2,1H3,(H,20,21);.
What are the key properties of 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid?
2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid has a molecular weight of 720.67 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid is sourced from PubChem (CID 87721865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).