(2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal

C16H28O4 — CID 89225986

IUPAC(2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal
SMILESCC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIInChI=1S/C16H28O4/c1-4-16(11-19)14(6-5-9-17)13(12(2)10-18)7-8-15(16,3)20/h10,14,17,19-20H,4-9,11H2,1-3H3/b13-12-/t14-,15+,16-/m1/s1
InChIKeyIKOZBHQWJFYGNL-CKQZQBEWSA-N
MW284.40 g/mol
LogP1.82
Rot. Bonds6

About (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal

(2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal (PubChem CID 89225986) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal
PubChem CID89225986
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal
SMILESCC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIInChI=1S/C16H28O4/c1-4-16(11-19)14(6-5-9-17)13(12(2)10-18)7-8-15(16,3)20/h10,14,17,19-20H,4-9,11H2,1-3H3/b13-12-/t14-,15+,16-/m1/s1
InChIKeyIKOZBHQWJFYGNL-CKQZQBEWSA-N
XLogP1.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal?
The IUPAC name of (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal (CID 89225986) is (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal.
What is the SMILES notation for (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal?
The canonical SMILES for (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal is CC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O.
What is the InChIKey of (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal?
The InChIKey is IKOZBHQWJFYGNL-CKQZQBEWSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-16(11-19)14(6-5-9-17)13(12(2)10-18)7-8-15(16,3)20/h10,14,17,19-20H,4-9,11H2,1-3H3/b13-12-/t14-,15+,16-/m1/s1.
What are the key properties of (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal?
(2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal has a molecular weight of 284.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2R,3S,4S)-3-ethyl-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methylcyclohexylidene]propanal is sourced from PubChem (CID 89225986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).