[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene

C26H42O2 — CID 57274536

IUPAC[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene
SMILESCCCCCCCC=CC1CCC(C)(C)[C@H](OC)[C@H]1COCc1ccccc1
InChIInChI=1S/C26H42O2/c1-5-6-7-8-9-10-14-17-23-18-19-26(2,3)25(27-4)24(23)21-28-20-22-15-12-11-13-16-22/h11-17,23-25H,5-10,18-21H2,1-4H3/t23?,24-,25+/m0/s1
InChIKeyRFFXIXCMCRFALI-NCPLZGKYSA-N
MW386.62 g/mol
LogP7.19
Rot. Bonds12

About [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene

[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene (PubChem CID 57274536) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene.

Molecular Properties

Compound Name[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene
PubChem CID57274536
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene
SMILESCCCCCCCC=CC1CCC(C)(C)[C@H](OC)[C@H]1COCc1ccccc1
InChIInChI=1S/C26H42O2/c1-5-6-7-8-9-10-14-17-23-18-19-26(2,3)25(27-4)24(23)21-28-20-22-15-12-11-13-16-22/h11-17,23-25H,5-10,18-21H2,1-4H3/t23?,24-,25+/m0/s1
InChIKeyRFFXIXCMCRFALI-NCPLZGKYSA-N
XLogP7.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-2-methoxy-3-[[(1R,2R,6R)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethyl]-1,1-dimethyl-4-non-1-enylcyclohexane
CID 67804950
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
CID 10926798
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
trans-(1S,2R)-2-[(Z)-hept-1-enyl]-1-[(E)-3-phenylmethoxyprop-1-enyl]cyclohexan-1-ol
CID 72704281
(2R,3S,4R,5R,6R)-2-[(Z)-hex-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482911
(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
CID 11269662
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71574061

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene?
The IUPAC name of [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene (CID 57274536) is [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene.
What is the SMILES notation for [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene?
The canonical SMILES for [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene is CCCCCCCC=CC1CCC(C)(C)[C@H](OC)[C@H]1COCc1ccccc1.
What is the InChIKey of [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene?
The InChIKey is RFFXIXCMCRFALI-NCPLZGKYSA-N. The full InChI is InChI=1S/C26H42O2/c1-5-6-7-8-9-10-14-17-23-18-19-26(2,3)25(27-4)24(23)21-28-20-22-15-12-11-13-16-22/h11-17,23-25H,5-10,18-21H2,1-4H3/t23?,24-,25+/m0/s1.
What are the key properties of [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene?
[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene has a molecular weight of 386.62 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene is sourced from PubChem (CID 57274536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).