(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal

C35H62O5 — CID 163428427

IUPAC(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal
SMILESC=C/C=C\[C@H](C)[C@@H](C)CC.CC[C@@H](O)[C@@H](C)/C=C\C=O.CC[C@@H](O)[C@H](C)/C=C\C=O.CC[C@H](C)[C@H](C)/C=C\C=O
InChIInChI=1S/C10H18.C9H16O.2C8H14O2/c1-5-7-8-10(4)9(3)6-2;1-4-8(2)9(3)6-5-7-10;2*1-3-8(10)7(2)5-4-6-9/h5,7-10H,1,6H2,2-4H3;5-9H,4H2,1-3H3;2*4-8,10H,3H2,1-2H3/b8-7-;6-5-;2*5-4-/t9-,10-;8-,9+;7-,8+;7-,8-/m0001/s1
InChIKeyAOMIQPCMDSTKFN-AWWLDZMRSA-N
MW562.88 g/mol
LogP8.13
Rot. Bonds16

About (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal

(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal (PubChem CID 163428427) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal.

Molecular Properties

Compound Name(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal
PubChem CID163428427
Molecular FormulaC35H62O5
Molecular Weight562.88 g/mol
Exact Mass562.46
IUPAC Name(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal
SMILESC=C/C=C\[C@H](C)[C@@H](C)CC.CC[C@@H](O)[C@@H](C)/C=C\C=O.CC[C@@H](O)[C@H](C)/C=C\C=O.CC[C@H](C)[C@H](C)/C=C\C=O
InChIInChI=1S/C10H18.C9H16O.2C8H14O2/c1-5-7-8-10(4)9(3)6-2;1-4-8(2)9(3)6-5-7-10;2*1-3-8(10)7(2)5-4-6-9/h5,7-10H,1,6H2,2-4H3;5-9H,4H2,1-3H3;2*4-8,10H,3H2,1-2H3/b8-7-;6-5-;2*5-4-/t9-,10-;8-,9+;7-,8+;7-,8-/m0001/s1
InChIKeyAOMIQPCMDSTKFN-AWWLDZMRSA-N
XLogP8.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal with MolForge

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Related Compounds

(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
(5E)-4-methylocta-5,7-dien-3-ol
CID 15579187
(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
(E,4R,5S)-5-hydroxy-4-prop-2-enoxyhex-2-enal
CID 102299127
(Z)-4-hydroxypent-2-enal
CID 89185005
(8Z,13Z)-3-[(3Z)-hexa-3,5-dien-2-yl]-5,11-dihydroxy-4,6,8,10,12,15-hexamethylheptadeca-8,13-dienamide
CID 142829753
(E)-5-methoxy-4-methyloct-2-enal
CID 87291582
(2E,4S,5S,7E,10E)-5-hydroxy-11-iodo-4,8,10-trimethylundeca-2,7,10-trienal
CID 135040191
5-ethyl-6-methylhepta-1,3-diene
CID 91204773
(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703990
4-(1-hydroxyethoxy)pent-2-enal
CID 123901188

Frequently Asked Questions

What is the IUPAC name of (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal?
The IUPAC name of (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal (CID 163428427) is (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal.
What is the SMILES notation for (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal?
The canonical SMILES for (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal is C=C/C=C\[C@H](C)[C@@H](C)CC.CC[C@@H](O)[C@@H](C)/C=C\C=O.CC[C@@H](O)[C@H](C)/C=C\C=O.CC[C@H](C)[C@H](C)/C=C\C=O.
What is the InChIKey of (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal?
The InChIKey is AOMIQPCMDSTKFN-AWWLDZMRSA-N. The full InChI is InChI=1S/C10H18.C9H16O.2C8H14O2/c1-5-7-8-10(4)9(3)6-2;1-4-8(2)9(3)6-5-7-10;2*1-3-8(10)7(2)5-4-6-9/h5,7-10H,1,6H2,2-4H3;5-9H,4H2,1-3H3;2*4-8,10H,3H2,1-2H3/b8-7-;6-5-;2*5-4-/t9-,10-;8-,9+;7-,8+;7-,8-/m0001/s1.
What are the key properties of (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal?
(Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal has a molecular weight of 562.88 g/mol, XLogP of 8.13, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,5S)-4,5-dimethylhept-2-enal;(3Z,5R,6S)-5,6-dimethylocta-1,3-diene;(Z,4S,5R)-5-hydroxy-4-methylhept-2-enal;(Z,4R,5R)-5-hydroxy-4-methylhept-2-enal is sourced from PubChem (CID 163428427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).