CID 173140007

C45H66AlO6 — CID 173140007

IUPAC—
SMILESCCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.[Al]
InChIInChI=1S/3C15H22O2.Al/c3*1-2-3-4-5-6-7-9-13-10-8-11-14(12-16)15(13)17;/h3*8,10-12,17H,2-7,9H2,1H3;
InChIKeyKAFNSYZRLALQLD-UHFFFAOYSA-N
MW730.00 g/mol
LogP11.94
Rot. Bonds24

About CID 173140007

CID 173140007 (PubChem CID 173140007) has the molecular formula C45H66AlO6 and a molecular weight of 730.00 g/mol.

Molecular Properties

Compound NameCID 173140007
PubChem CID173140007
Molecular FormulaC45H66AlO6
Molecular Weight730.00 g/mol
Exact Mass729.47
IUPAC Name—
SMILESCCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.[Al]
InChIInChI=1S/3C15H22O2.Al/c3*1-2-3-4-5-6-7-9-13-10-8-11-14(12-16)15(13)17;/h3*8,10-12,17H,2-7,9H2,1H3;
InChIKeyKAFNSYZRLALQLD-UHFFFAOYSA-N
XLogP11.94
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.00
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde
CID 101174824
2,3-dioctylbenzaldehyde
CID 175319778
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-decyl-3-hydroxybenzaldehyde
CID 141168439
2-hexyl-6-hydroxybenzaldehyde
CID 19389412
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
2-methyl-6-undecylphenol
CID 174998801
2-[(2-hydroxy-3-pentylphenyl)methyl]-6-pentylphenol
CID 101275830
formic acid;2-hexylphenol
CID 174867354
2-nonylphenol;oxaldehyde
CID 18943315
3-heptyl-2-hydroxybenzoic acid
CID 67845198

Frequently Asked Questions

What is the IUPAC name of CID 173140007?
The IUPAC name of CID 173140007 (CID 173140007) is not available.
What is the SMILES notation for CID 173140007?
The canonical SMILES for CID 173140007 is CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.[Al].
What is the InChIKey of CID 173140007?
The InChIKey is KAFNSYZRLALQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H22O2.Al/c3*1-2-3-4-5-6-7-9-13-10-8-11-14(12-16)15(13)17;/h3*8,10-12,17H,2-7,9H2,1H3;.
What are the key properties of CID 173140007?
CID 173140007 has a molecular weight of 730.00 g/mol, XLogP of 11.94, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173140007 is sourced from PubChem (CID 173140007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).