(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol

C17H26O2 — CID 95359688

IUPAC(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol
SMILESCCCCCCC/C=C\[C@H](O)C#CC#C[C@H](O)CC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h10,14,16-19H,3-9H2,1-2H3/b14-10-/t16-,17+/m1/s1
InChIKeyCGMZKZLQZWZKJO-YWALDVPYSA-N
MW262.39 g/mol
LogP3.04
Rot. Bonds8

About (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol

(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol (PubChem CID 95359688) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol.

Molecular Properties

Compound Name(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol
PubChem CID95359688
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol
SMILESCCCCCCC/C=C\[C@H](O)C#CC#C[C@H](O)CC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h10,14,16-19H,3-9H2,1-2H3/b14-10-/t16-,17+/m1/s1
InChIKeyCGMZKZLQZWZKJO-YWALDVPYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738
(8S)-heptadec-9-en-4,6-diyne-1,8-diol
CID 163003723
(Z)-1-bromododec-4-en-1-yn-3-ol
CID 134856436
(8S)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CID 162870727
(E,3S)-henicos-4-en-1-yn-3-ol
CID 5469782
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
tricosa-4,16-dien-1-yn-3-ol
CID 163109025
icosa-4,13-dien-1-yn-3-ol
CID 163112599
(3S,4E)-docosa-4,15-dien-1-yn-3-ol
CID 163029238
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871

Frequently Asked Questions

What is the IUPAC name of (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol?
The IUPAC name of (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol (CID 95359688) is (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol.
What is the SMILES notation for (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol?
The canonical SMILES for (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol is CCCCCCC/C=C\[C@H](O)C#CC#C[C@H](O)CC.
What is the InChIKey of (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol?
The InChIKey is CGMZKZLQZWZKJO-YWALDVPYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h10,14,16-19H,3-9H2,1-2H3/b14-10-/t16-,17+/m1/s1.
What are the key properties of (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol?
(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol has a molecular weight of 262.39 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol is sourced from PubChem (CID 95359688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).