(5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol

C14H26O3 — CID 11042919

IUPAC(5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol
SMILESCCC(C(C)(C)[C@H](C=C)OC1CCCCO1)O
InChIInChI=1S/C14H26O3/c1-5-11(15)14(3,4)12(6-2)17-13-9-7-8-10-16-13/h6,11-13,15H,2,5,7-10H2,1,3-4H3/t11?,12-,13?/m0/s1
InChIKeyDDQYRFIWZWPNHE-CPCZMJQVSA-N
MW242.35 g/mol
LogP3.10
Rot. Bonds6

About (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol

(5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol (PubChem CID 11042919) has the molecular formula C14H26O3 and a molecular weight of 242.35 g/mol. Its IUPAC name is (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol.

Molecular Properties

Compound Name(5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol
PubChem CID11042919
Molecular FormulaC14H26O3
Molecular Weight242.35 g/mol
Exact Mass242.19
IUPAC Name(5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol
SMILESCCC(C(C)(C)[C@H](C=C)OC1CCCCO1)O
InChIInChI=1S/C14H26O3/c1-5-11(15)14(3,4)12(6-2)17-13-9-7-8-10-16-13/h6,11-13,15H,2,5,7-10H2,1,3-4H3/t11?,12-,13?/m0/s1
InChIKeyDDQYRFIWZWPNHE-CPCZMJQVSA-N
XLogP3.10
TPSA38.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity238

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2,3,5-trimethyl-6-prop-2-enoxyoxan-4-ol
CID 14863224
(3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol
CID 11053025
(3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
CID 23599527
(3S)-2,2-dimethyl-3-[(2S)-oxan-2-yl]oxypent-4-en-1-ol
CID 23599528
2-[1-(Oxan-2-yloxy)prop-2-enyl]butane-1,4-diol
CID 54243218
(2R)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-en-1-ol
CID 58795447
(3S,5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol
CID 69105461
2-methyl-4-[(2S)-oxan-2-yl]oxyhex-5-en-2-ol
CID 69958635
6-Ethenyl-4-methoxy-5-methyloxan-2-ol
CID 91529729
2-(4,4-Dimethyloct-1-en-3-yloxy)oxane
CID 139643960
6-Ethenyl-4-methyloxan-2-ol
CID 141812419
(3S,5S)-4,4-dimethyl-5-[(2S)-oxan-2-yl]oxyhept-6-en-3-ol
CID 141941094

Frequently Asked Questions

What is the IUPAC name of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol?
The IUPAC name of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol (CID 11042919) is (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol.
What is the SMILES notation for (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol?
The canonical SMILES for (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol is CCC(C(C)(C)[C@H](C=C)OC1CCCCO1)O.
What is the InChIKey of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol?
The InChIKey is DDQYRFIWZWPNHE-CPCZMJQVSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-11(15)14(3,4)12(6-2)17-13-9-7-8-10-16-13/h6,11-13,15H,2,5,7-10H2,1,3-4H3/t11?,12-,13?/m0/s1.
What are the key properties of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol?
(5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol has a molecular weight of 242.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,4-dimethyl-5-(oxan-2-yloxy)hept-6-en-3-ol is sourced from PubChem (CID 11042919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).