(E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal

C14H26O4 — CID 24813660

IUPAC(E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)C=O)[C@@H](C)CO
InChIInChI=1S/C14H26O4/c1-9(13(17)11(3)7-15)6-10(2)14(18-5)12(4)8-16/h6-7,10-14,16-17H,8H2,1-5H3/b9-6+/t10-,11+,12-,13+,14+/m0/s1
InChIKeyBVBLOVPDTSNOGS-BFIFPKBDSA-N
MW258.36 g/mol
LogP1.41
Rot. Bonds8

About (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal

(E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal (PubChem CID 24813660) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal.

Molecular Properties

Compound Name(E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal
PubChem CID24813660
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)C=O)[C@@H](C)CO
InChIInChI=1S/C14H26O4/c1-9(13(17)11(3)7-15)6-10(2)14(18-5)12(4)8-16/h6-7,10-14,16-17H,8H2,1-5H3/b9-6+/t10-,11+,12-,13+,14+/m0/s1
InChIKeyBVBLOVPDTSNOGS-BFIFPKBDSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal
CID 135009442
(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid
CID 170989184
3-Hydroxy-4,6-dimethylhept-4-enal
CID 57624271
(E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid
CID 88985976
butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate
CID 89359740
6-Hydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 132250962
(Z)-3-hydroxy-2-(1-hydroxyethyl)oct-5-enal
CID 175235112
methyl (E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoate
CID 10487398
diethyl 2-[(E)-5-hydroxy-4-methylhex-3-enyl]propanedioate
CID 10516329
diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate
CID 10540116
methyl (E,2S,3R)-3-hydroxy-2,4-dimethylhex-4-enoate
CID 10583324
(E,6R)-3-hydroxy-2,4,6,8-tetramethylnon-4-enoic acid
CID 11953515

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal?
The IUPAC name of (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal (CID 24813660) is (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal.
What is the SMILES notation for (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal?
The canonical SMILES for (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal is CO[C@H]([C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)C=O)[C@@H](C)CO.
What is the InChIKey of (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal?
The InChIKey is BVBLOVPDTSNOGS-BFIFPKBDSA-N. The full InChI is InChI=1S/C14H26O4/c1-9(13(17)11(3)7-15)6-10(2)14(18-5)12(4)8-16/h6-7,10-14,16-17H,8H2,1-5H3/b9-6+/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal?
(E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal has a molecular weight of 258.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,6S,7R,8S)-3,9-dihydroxy-7-methoxy-2,4,6,8-tetramethylnon-4-enal is sourced from PubChem (CID 24813660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).