cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde

C10H16O2 — CID 170957949

IUPACcis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1C[C@H](C=O)C[C@H](COC)C1
InChIInChI=1S/C10H16O2/c1-8-3-9(6-11)5-10(4-8)7-12-2/h6,9-10H,1,3-5,7H2,2H3/t9-,10+/m0/s1
InChIKeyVDQWSYXJHYSBCC-VHSXEESVSA-N
MW168.24 g/mol
LogP1.80
Rot. Bonds3

About cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde

cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde (PubChem CID 170957949) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde
PubChem CID170957949
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1C[C@H](C=O)C[C@H](COC)C1
InChIInChI=1S/C10H16O2/c1-8-3-9(6-11)5-10(4-8)7-12-2/h6,9-10H,1,3-5,7H2,2H3/t9-,10+/m0/s1
InChIKeyVDQWSYXJHYSBCC-VHSXEESVSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
CID 122443614
tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
CID 134167905
2-methylpropyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
CID 134176205
Methoxyethane;4-methylidenecyclohexane-1-carbaldehyde
CID 143372914
Methyl 3-(3-methyl-5-methylidenecyclohexyl)propanoate
CID 170115210
CID 170957948
CID 170957948
7-Butyl-8-methylidenenonadecane;2-butyloctanal;1-methoxydecane;pentane
CID 172374321
[(1S)-3-formyl-2,2-dimethyl-4-methylidenecyclohexyl]methyl acetate
CID 101706525
3-(Oxan-4-ylmethyl)but-3-enal
CID 117268401
3-(Oxan-3-yl)but-3-enal
CID 117268457
3-(Oxan-3-ylmethyl)but-3-enal
CID 117268736

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde?
The IUPAC name of cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde (CID 170957949) is cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde.
What is the SMILES notation for cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde?
The canonical SMILES for cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde is C=C1C[C@H](C=O)C[C@H](COC)C1.
What is the InChIKey of cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde?
The InChIKey is VDQWSYXJHYSBCC-VHSXEESVSA-N. The full InChI is InChI=1S/C10H16O2/c1-8-3-9(6-11)5-10(4-8)7-12-2/h6,9-10H,1,3-5,7H2,2H3/t9-,10+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde?
cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(methoxymethyl)-5-methylidenecyclohexane-1-carbaldehyde is sourced from PubChem (CID 170957949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).