CID 21049102

C18H31BO2 — CID 21049102

IUPAC—
SMILES[B]C1CC(O)C(C/C=C/CCCC)C1/C=C/C(O)CCC
InChIInChI=1S/C18H31BO2/c1-3-5-6-7-8-10-16-15(17(19)13-18(16)21)12-11-14(20)9-4-2/h7-8,11-12,14-18,20-21H,3-6,9-10,13H2,1-2H3/b8-7+,12-11+
InChIKeyBDGHJBHECYMKBA-NJHWEWLZSA-N
MW290.26 g/mol
LogP3.79
Rot. Bonds9

About CID 21049102

CID 21049102 (PubChem CID 21049102) has the molecular formula C18H31BO2 and a molecular weight of 290.26 g/mol.

Molecular Properties

Compound NameCID 21049102
PubChem CID21049102
Molecular FormulaC18H31BO2
Molecular Weight290.26 g/mol
Exact Mass290.24
IUPAC Name—
SMILES[B]C1CC(O)C(C/C=C/CCCC)C1/C=C/C(O)CCC
InChIInChI=1S/C18H31BO2/c1-3-5-6-7-8-10-16-15(17(19)13-18(16)21)12-11-14(20)9-4-2/h7-8,11-12,14-18,20-21H,3-6,9-10,13H2,1-2H3/b8-7+,12-11+
InChIKeyBDGHJBHECYMKBA-NJHWEWLZSA-N
XLogP3.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 90764370
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CID 89201023
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053

Frequently Asked Questions

What is the IUPAC name of CID 21049102?
The IUPAC name of CID 21049102 (CID 21049102) is not available.
What is the SMILES notation for CID 21049102?
The canonical SMILES for CID 21049102 is [B]C1CC(O)C(C/C=C/CCCC)C1/C=C/C(O)CCC.
What is the InChIKey of CID 21049102?
The InChIKey is BDGHJBHECYMKBA-NJHWEWLZSA-N. The full InChI is InChI=1S/C18H31BO2/c1-3-5-6-7-8-10-16-15(17(19)13-18(16)21)12-11-14(20)9-4-2/h7-8,11-12,14-18,20-21H,3-6,9-10,13H2,1-2H3/b8-7+,12-11+.
What are the key properties of CID 21049102?
CID 21049102 has a molecular weight of 290.26 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21049102 is sourced from PubChem (CID 21049102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).