1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol

C20H36O3 — CID 140938948

IUPAC1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol
SMILESC=C(C)[C@H]1C=C[C@@](C)(OOC(O)CCCCCCCCC)CC1
InChIInChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-12-19(21)22-23-20(4)15-13-18(14-16-20)17(2)3/h13,15,18-19,21H,2,5-12,14,16H2,1,3-4H3/t18-,19?,20+/m0/s1
InChIKeyYHWXGFOGUACKBU-SJBAFXMYSA-N
MW324.51 g/mol
LogP5.69
Rot. Bonds12

About 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol

1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol (PubChem CID 140938948) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol.

Molecular Properties

Compound Name1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol
PubChem CID140938948
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol
SMILESC=C(C)[C@H]1C=C[C@@](C)(OOC(O)CCCCCCCCC)CC1
InChIInChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-12-19(21)22-23-20(4)15-13-18(14-16-20)17(2)3/h13,15,18-19,21H,2,5-12,14,16H2,1,3-4H3/t18-,19?,20+/m0/s1
InChIKeyYHWXGFOGUACKBU-SJBAFXMYSA-N
XLogP5.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohexene
CID 562417
(1R,4S)-1-ethyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 130265222
(1R)-1-[(1R)-1-methyl-2-methylidenecyclopropyl]heptan-1-ol
CID 11041373
[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate
CID 90382192
1-(1-methylcyclopentyl)heptan-1-ol
CID 115783527
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-methoxyhenicosan-1-ol
CID 138403001
1-methoxydodecan-1-ol
CID 19981343
1-methoxytetradecan-1-ol
CID 19981330
1,2,2,6,6-pentamethyl-4-(3-methylundec-1-en-2-yloxy)piperidine
CID 134316434
1-[1-[1-(1-hydroxyundecyl)cyclopropyl]oxycyclopropyl]undecan-1-ol
CID 66961510

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol?
The IUPAC name of 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol (CID 140938948) is 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol.
What is the SMILES notation for 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol?
The canonical SMILES for 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol is C=C(C)[C@H]1C=C[C@@](C)(OOC(O)CCCCCCCCC)CC1.
What is the InChIKey of 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol?
The InChIKey is YHWXGFOGUACKBU-SJBAFXMYSA-N. The full InChI is InChI=1S/C20H36O3/c1-5-6-7-8-9-10-11-12-19(21)22-23-20(4)15-13-18(14-16-20)17(2)3/h13,15,18-19,21H,2,5-12,14,16H2,1,3-4H3/t18-,19?,20+/m0/s1.
What are the key properties of 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol?
1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol has a molecular weight of 324.51 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl]peroxydecan-1-ol is sourced from PubChem (CID 140938948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).