[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene

C26H34O4 — CID 129275756

IUPAC[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene
SMILESC=C(C)[C@@]1(OCOCc2ccccc2)CCC(C)C(OCOCc2ccccc2)C1
InChIInChI=1S/C26H34O4/c1-21(2)26(30-20-28-18-24-12-8-5-9-13-24)15-14-22(3)25(16-26)29-19-27-17-23-10-6-4-7-11-23/h4-13,22,25H,1,14-20H2,2-3H3/t22?,25?,26-/m1/s1
InChIKeyWPSKRFVDTVRYDC-TXDAUAKNSA-N
MW410.55 g/mol
LogP5.87
Rot. Bonds11

About [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene

[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene (PubChem CID 129275756) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene.

Molecular Properties

Compound Name[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene
PubChem CID129275756
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene
SMILESC=C(C)[C@@]1(OCOCc2ccccc2)CCC(C)C(OCOCc2ccccc2)C1
InChIInChI=1S/C26H34O4/c1-21(2)26(30-20-28-18-24-12-8-5-9-13-24)15-14-22(3)25(16-26)29-19-27-17-23-10-6-4-7-11-23/h4-13,22,25H,1,14-20H2,2-3H3/t22?,25?,26-/m1/s1
InChIKeyWPSKRFVDTVRYDC-TXDAUAKNSA-N
XLogP5.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
CID 139436981
(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
CID 134467011
(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one
CID 134467005
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 134466931
2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 129273287
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
(4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one
CID 129273249
3-methyl-3-(phenylmethoxymethoxy)azetidine
CID 106938741
2-methyl-1-phenyl-3-phenylmethoxycyclobutan-1-ol
CID 172787553
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 15085435

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene?
The IUPAC name of [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene (CID 129275756) is [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene.
What is the SMILES notation for [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene?
The canonical SMILES for [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene is C=C(C)[C@@]1(OCOCc2ccccc2)CCC(C)C(OCOCc2ccccc2)C1.
What is the InChIKey of [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene?
The InChIKey is WPSKRFVDTVRYDC-TXDAUAKNSA-N. The full InChI is InChI=1S/C26H34O4/c1-21(2)26(30-20-28-18-24-12-8-5-9-13-24)15-14-22(3)25(16-26)29-19-27-17-23-10-6-4-7-11-23/h4-13,22,25H,1,14-20H2,2-3H3/t22?,25?,26-/m1/s1.
What are the key properties of [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene?
[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene has a molecular weight of 410.55 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene is sourced from PubChem (CID 129275756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).