(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal

C18H32O3 — CID 10063172

IUPAC(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCC=O
InChIInChI=1S/C18H32O3/c1-6-15(3)17-16(13-20-18(4,5)21-17)11-7-9-14(2)10-8-12-19/h7,11-12,14-17H,6,8-10,13H2,1-5H3/b11-7+/t14-,15-,16-,17+/m0/s1
InChIKeyMRFOGQAZMVXMNB-KMROBGEVSA-N
MW296.45 g/mol
LogP4.36
Rot. Bonds8

About (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal

(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal (PubChem CID 10063172) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal.

Molecular Properties

Compound Name(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal
PubChem CID10063172
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCC=O
InChIInChI=1S/C18H32O3/c1-6-15(3)17-16(13-20-18(4,5)21-17)11-7-9-14(2)10-8-12-19/h7,11-12,14-17H,6,8-10,13H2,1-5H3/b11-7+/t14-,15-,16-,17+/m0/s1
InChIKeyMRFOGQAZMVXMNB-KMROBGEVSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal?
The IUPAC name of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal (CID 10063172) is (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal.
What is the SMILES notation for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal?
The canonical SMILES for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal is CC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCC=O.
What is the InChIKey of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal?
The InChIKey is MRFOGQAZMVXMNB-KMROBGEVSA-N. The full InChI is InChI=1S/C18H32O3/c1-6-15(3)17-16(13-20-18(4,5)21-17)11-7-9-14(2)10-8-12-19/h7,11-12,14-17H,6,8-10,13H2,1-5H3/b11-7+/t14-,15-,16-,17+/m0/s1.
What are the key properties of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal?
(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal has a molecular weight of 296.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal is sourced from PubChem (CID 10063172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).