2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol

C23H34O5 — CID 70251558

IUPAC2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol
SMILESC=CC1=C(C(O)O/C=C/C(CC)OCC(O)[C@@H]2CC=C(OC)CC2)CCC=C1
InChIInChI=1S/C23H34O5/c1-4-17-8-6-7-9-21(17)23(25)27-15-14-19(5-2)28-16-22(24)18-10-12-20(26-3)13-11-18/h4,6,8,12,14-15,18-19,22-25H,1,5,7,9-11,13,16H2,2-3H3/b15-14+/t18-,19?,22?,23?/m1/s1
InChIKeyFKPXIDBRYYMDGX-WRZYZRLNSA-N
MW390.52 g/mol
LogP4.15
Rot. Bonds11

About 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol

2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol (PubChem CID 70251558) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol.

Molecular Properties

Compound Name2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol
PubChem CID70251558
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol
SMILESC=CC1=C(C(O)O/C=C/C(CC)OCC(O)[C@@H]2CC=C(OC)CC2)CCC=C1
InChIInChI=1S/C23H34O5/c1-4-17-8-6-7-9-21(17)23(25)27-15-14-19(5-2)28-16-22(24)18-10-12-20(26-3)13-11-18/h4,6,8,12,14-15,18-19,22-25H,1,5,7,9-11,13,16H2,2-3H3/b15-14+/t18-,19?,22?,23?/m1/s1
InChIKeyFKPXIDBRYYMDGX-WRZYZRLNSA-N
XLogP4.15
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol?
The IUPAC name of 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol (CID 70251558) is 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol.
What is the SMILES notation for 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol?
The canonical SMILES for 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol is C=CC1=C(C(O)O/C=C/C(CC)OCC(O)[C@@H]2CC=C(OC)CC2)CCC=C1.
What is the InChIKey of 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol?
The InChIKey is FKPXIDBRYYMDGX-WRZYZRLNSA-N. The full InChI is InChI=1S/C23H34O5/c1-4-17-8-6-7-9-21(17)23(25)27-15-14-19(5-2)28-16-22(24)18-10-12-20(26-3)13-11-18/h4,6,8,12,14-15,18-19,22-25H,1,5,7,9-11,13,16H2,2-3H3/b15-14+/t18-,19?,22?,23?/m1/s1.
What are the key properties of 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol?
2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol has a molecular weight of 390.52 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol is sourced from PubChem (CID 70251558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).