(Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde

C24H42O3 — CID 91512827

IUPAC(Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC=O.CC/C=C\OCOC
InChIInChI=1S/C18H30O.C6H12O2/c1-6-7-14(4)12-18-15(5)8-9-16(13(2)3)17(18)10-11-19;1-3-4-5-8-6-7-2/h6,8,11,13-14,16-18H,1,7,9-10,12H2,2-5H3;4-5H,3,6H2,1-2H3/b;5-4-/t14?,16-,17-,18+;/m1./s1
InChIKeyLSYWWXJKXWJMEK-GWFYTZAJSA-N
MW378.60 g/mol
LogP6.56
Rot. Bonds11

About (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde

(Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde (PubChem CID 91512827) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name(Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde
PubChem CID91512827
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC=O.CC/C=C\OCOC
InChIInChI=1S/C18H30O.C6H12O2/c1-6-7-14(4)12-18-15(5)8-9-16(13(2)3)17(18)10-11-19;1-3-4-5-8-6-7-2/h6,8,11,13-14,16-18H,1,7,9-10,12H2,2-5H3;4-5H,3,6H2,1-2H3/b;5-4-/t14?,16-,17-,18+;/m1./s1
InChIKeyLSYWWXJKXWJMEK-GWFYTZAJSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141845169
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CID 159373961
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CID 159676643

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde (CID 91512827) is (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde is C=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC=O.CC/C=C\OCOC.
What is the InChIKey of (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is LSYWWXJKXWJMEK-GWFYTZAJSA-N. The full InChI is InChI=1S/C18H30O.C6H12O2/c1-6-7-14(4)12-18-15(5)8-9-16(13(2)3)17(18)10-11-19;1-3-4-5-8-6-7-2/h6,8,11,13-14,16-18H,1,7,9-10,12H2,2-5H3;4-5H,3,6H2,1-2H3/b;5-4-/t14?,16-,17-,18+;/m1./s1.
What are the key properties of (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
(Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 378.60 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 91512827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).