CID 158913591

C35H51BO5P — CID 158913591

IUPAC—
SMILESC1CCOC1.CC(C=O)Cc1ccccc1.CC(CO)Cc1ccccc1.CC(Cc1ccccc1)C(=O)O.[2H]CP.[B]
InChIInChI=1S/C10H12O2.C10H14O.C10H12O.C4H8O.CH5P.B/c1-8(10(11)12)7-9-5-3-2-4-6-9;2*1-9(8-11)7-10-5-3-2-4-6-10;1-2-4-5-3-1;1-2;/h2-6,8H,7H2,1H3,(H,11,12);2-6,9,11H,7-8H2,1H3;2-6,8-9H,7H2,1H3;1-4H2;2H2,1H3;/i;;;;1D;
InChIKeyFDDBPOKAEMVDBT-YGJXFZMTSA-N
MW594.58 g/mol
LogP6.78
Rot. Bonds9

About CID 158913591

CID 158913591 (PubChem CID 158913591) has the molecular formula C35H51BO5P and a molecular weight of 594.58 g/mol.

Molecular Properties

Compound NameCID 158913591
PubChem CID158913591
Molecular FormulaC35H51BO5P
Molecular Weight594.58 g/mol
Exact Mass594.36
IUPAC Name—
SMILESC1CCOC1.CC(C=O)Cc1ccccc1.CC(CO)Cc1ccccc1.CC(Cc1ccccc1)C(=O)O.[2H]CP.[B]
InChIInChI=1S/C10H12O2.C10H14O.C10H12O.C4H8O.CH5P.B/c1-8(10(11)12)7-9-5-3-2-4-6-9;2*1-9(8-11)7-10-5-3-2-4-6-10;1-2-4-5-3-1;1-2;/h2-6,8H,7H2,1H3,(H,11,12);2-6,9,11H,7-8H2,1H3;2-6,8-9H,7H2,1H3;1-4H2;2H2,1H3;/i;;;;1D;
InChIKeyFDDBPOKAEMVDBT-YGJXFZMTSA-N
XLogP6.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90875451
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
oxane;3-phenylpropanoic acid
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methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
CID 139079471
(2S,4R,6S)-2,4,6-trimethyl-7-phenylheptan-1-ol
CID 15830826
oxolane;phenylmethanol;zinc
CID 174654594
(2S)-2-[[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 15172733
2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
CID 157160595
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357

Frequently Asked Questions

What is the IUPAC name of CID 158913591?
The IUPAC name of CID 158913591 (CID 158913591) is not available.
What is the SMILES notation for CID 158913591?
The canonical SMILES for CID 158913591 is C1CCOC1.CC(C=O)Cc1ccccc1.CC(CO)Cc1ccccc1.CC(Cc1ccccc1)C(=O)O.[2H]CP.[B].
What is the InChIKey of CID 158913591?
The InChIKey is FDDBPOKAEMVDBT-YGJXFZMTSA-N. The full InChI is InChI=1S/C10H12O2.C10H14O.C10H12O.C4H8O.CH5P.B/c1-8(10(11)12)7-9-5-3-2-4-6-9;2*1-9(8-11)7-10-5-3-2-4-6-10;1-2-4-5-3-1;1-2;/h2-6,8H,7H2,1H3,(H,11,12);2-6,9,11H,7-8H2,1H3;2-6,8-9H,7H2,1H3;1-4H2;2H2,1H3;/i;;;;1D;.
What are the key properties of CID 158913591?
CID 158913591 has a molecular weight of 594.58 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158913591 is sourced from PubChem (CID 158913591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).