(5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde

C14H22O3 — CID 134443148

IUPAC(5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCO[C@@H]1C(OCCC(C)C)=CC=C(C=O)C1C
InChIInChI=1S/C14H22O3/c1-10(2)7-8-17-13-6-5-12(9-15)11(3)14(13)16-4/h5-6,9-11,14H,7-8H2,1-4H3/t11?,14-/m0/s1
InChIKeyBIIDRIKMPCESEM-IAXJKZSUSA-N
MW238.33 g/mol
LogP2.72
Rot. Bonds6

About (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde

(5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 134443148) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID134443148
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCO[C@@H]1C(OCCC(C)C)=CC=C(C=O)C1C
InChIInChI=1S/C14H22O3/c1-10(2)7-8-17-13-6-5-12(9-15)11(3)14(13)16-4/h5-6,9-11,14H,7-8H2,1-4H3/t11?,14-/m0/s1
InChIKeyBIIDRIKMPCESEM-IAXJKZSUSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde (CID 134443148) is (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde is CO[C@@H]1C(OCCC(C)C)=CC=C(C=O)C1C.
What is the InChIKey of (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is BIIDRIKMPCESEM-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)7-8-17-13-6-5-12(9-15)11(3)14(13)16-4/h5-6,9-11,14H,7-8H2,1-4H3/t11?,14-/m0/s1.
What are the key properties of (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde?
(5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methoxy-6-methyl-4-(3-methylbutoxy)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 134443148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).