[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene

C21H34O — CID 11055780

IUPAC[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
SMILESCCCC[C@H](OCc1ccccc1)[C@@H](C=C(C)C)CCCC
InChIInChI=1S/C21H34O/c1-5-7-14-20(16-18(3)4)21(15-8-6-2)22-17-19-12-10-9-11-13-19/h9-13,16,20-21H,5-8,14-15,17H2,1-4H3/t20-,21+/m1/s1
InChIKeyOTLFSKQMOMNVQE-RTWAWAEBSA-N
MW302.50 g/mol
LogP6.53
Rot. Bonds11

About [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene

[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene (PubChem CID 11055780) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
PubChem CID11055780
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
SMILESCCCC[C@H](OCc1ccccc1)[C@@H](C=C(C)C)CCCC
InChIInChI=1S/C21H34O/c1-5-7-14-20(16-18(3)4)21(15-8-6-2)22-17-19-12-10-9-11-13-19/h9-13,16,20-21H,5-8,14-15,17H2,1-4H3/t20-,21+/m1/s1
InChIKeyOTLFSKQMOMNVQE-RTWAWAEBSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol
CID 121321971
methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
CID 14992256
1-phenylmethoxydecan-1-ol
CID 152749890
1-phenylmethoxypentoxyboronic acid
CID 68977876
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799

Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene?
The IUPAC name of [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene (CID 11055780) is [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene.
What is the SMILES notation for [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene?
The canonical SMILES for [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene is CCCC[C@H](OCc1ccccc1)[C@@H](C=C(C)C)CCCC.
What is the InChIKey of [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene?
The InChIKey is OTLFSKQMOMNVQE-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H34O/c1-5-7-14-20(16-18(3)4)21(15-8-6-2)22-17-19-12-10-9-11-13-19/h9-13,16,20-21H,5-8,14-15,17H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene?
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene has a molecular weight of 302.50 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene is sourced from PubChem (CID 11055780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).