[5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene

C25H41NO5 — CID 144692658

IUPAC[5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene
SMILESC=CC.CC.CC1=CCCC(c2c(O)cc(C(C)(C)CCCCO[N+](=O)[O-])cc2O)C1
InChIInChI=1S/C20H29NO5.C3H6.C2H6/c1-14-7-6-8-15(11-14)19-17(22)12-16(13-18(19)23)20(2,3)9-4-5-10-26-21(24)25;1-3-2;1-2/h7,12-13,15,22-23H,4-6,8-11H2,1-3H3;3H,1H2,2H3;1-2H3
InChIKeyCXXSIKKDLCNJAJ-UHFFFAOYSA-N
MW435.61 g/mol
LogP7.19
Rot. Bonds8

About [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene

[5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene (PubChem CID 144692658) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene.

Molecular Properties

Compound Name[5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene
PubChem CID144692658
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name[5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene
SMILESC=CC.CC.CC1=CCCC(c2c(O)cc(C(C)(C)CCCCO[N+](=O)[O-])cc2O)C1
InChIInChI=1S/C20H29NO5.C3H6.C2H6/c1-14-7-6-8-15(11-14)19-17(22)12-16(13-18(19)23)20(2,3)9-4-5-10-26-21(24)25;1-3-2;1-2/h7,12-13,15,22-23H,4-6,8-11H2,1-3H3;3H,1H2,2H3;1-2H3
InChIKeyCXXSIKKDLCNJAJ-UHFFFAOYSA-N
XLogP7.19
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene?
The IUPAC name of [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene (CID 144692658) is [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene.
What is the SMILES notation for [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene?
The canonical SMILES for [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene is C=CC.CC.CC1=CCCC(c2c(O)cc(C(C)(C)CCCCO[N+](=O)[O-])cc2O)C1.
What is the InChIKey of [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene?
The InChIKey is CXXSIKKDLCNJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5.C3H6.C2H6/c1-14-7-6-8-15(11-14)19-17(22)12-16(13-18(19)23)20(2,3)9-4-5-10-26-21(24)25;1-3-2;1-2/h7,12-13,15,22-23H,4-6,8-11H2,1-3H3;3H,1H2,2H3;1-2H3.
What are the key properties of [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene?
[5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene has a molecular weight of 435.61 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene is sourced from PubChem (CID 144692658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).