(Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene

C16H27ClO — CID 139452038

IUPAC(Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene
SMILESC=C/C(Cl)=C(\CC)OC(C)(C)[C@@H](C)C/C=C\CC
InChIInChI=1S/C16H27ClO/c1-7-10-11-12-13(4)16(5,6)18-15(9-3)14(17)8-2/h8,10-11,13H,2,7,9,12H2,1,3-6H3/b11-10-,15-14-/t13-/m0/s1
InChIKeyQRJSVCHLHJUMOA-DKLAKNODSA-N
MW270.84 g/mol
LogP5.82
Rot. Bonds8

About (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene

(Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene (PubChem CID 139452038) has the molecular formula C16H27ClO and a molecular weight of 270.84 g/mol. Its IUPAC name is (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene.

Molecular Properties

Compound Name(Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene
PubChem CID139452038
Molecular FormulaC16H27ClO
Molecular Weight270.84 g/mol
Exact Mass270.18
IUPAC Name(Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene
SMILESC=C/C(Cl)=C(\CC)OC(C)(C)[C@@H](C)C/C=C\CC
InChIInChI=1S/C16H27ClO/c1-7-10-11-12-13(4)16(5,6)18-15(9-3)14(17)8-2/h8,10-11,13H,2,7,9,12H2,1,3-6H3/b11-10-,15-14-/t13-/m0/s1
InChIKeyQRJSVCHLHJUMOA-DKLAKNODSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.84
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-3,4-dichloroocta-1,3,5-triene
CID 88957230
6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane
CID 159586775
7,7,7-trifluoro-6-methylhept-3-ene
CID 57248627
(Z,3S)-2,2-dimethyloct-5-en-3-ol
CID 158993926
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
(3Z,5E)-3,4-dichloro-6-ethenyl-7,7,8-trimethylnona-1,3,5-triene
CID 170263420
(E)-2,2-dimethylhex-3-ene
CID 5357261
(3Z)-4-chloro-2,2-dimethylhexa-3,5-dien-3-ol
CID 139377074
(E)-but-1-en-1-ol;2-methylbut-3-en-2-ol
CID 141182868
but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid
CID 158960658
(6Z)-2-methyl-4-propan-2-ylnona-1,6-diene
CID 142222951
methane;(4S,5R)-5-propan-2-ylocta-1,7-dien-4-ol
CID 157073054

Frequently Asked Questions

What is the IUPAC name of (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene?
The IUPAC name of (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene (CID 139452038) is (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene.
What is the SMILES notation for (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene?
The canonical SMILES for (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene is C=C/C(Cl)=C(\CC)OC(C)(C)[C@@H](C)C/C=C\CC.
What is the InChIKey of (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene?
The InChIKey is QRJSVCHLHJUMOA-DKLAKNODSA-N. The full InChI is InChI=1S/C16H27ClO/c1-7-10-11-12-13(4)16(5,6)18-15(9-3)14(17)8-2/h8,10-11,13H,2,7,9,12H2,1,3-6H3/b11-10-,15-14-/t13-/m0/s1.
What are the key properties of (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene?
(Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene has a molecular weight of 270.84 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-7-[(3Z)-4-chlorohexa-3,5-dien-3-yl]oxy-6,7-dimethyloct-3-ene is sourced from PubChem (CID 139452038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).